sodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide

C63H50Cl5N23NaO23P — CID 159721210

IUPACsodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide
SMILESCCO.CO.NC(=O)c1cc([N+](=O)[O-])ccc1NC(=O)c1cnccn1.Nc1ccc([N+](=O)[O-])cc1C(=O)O.O=C(Cl)c1cnccn1.O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cnccn1.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1ccc2nc(-c3cnccn3)nc(Cl)c2c1.O=c1[nH]c(-c2cnccn2)nc2ccc([N+](=O)[O-])cc12.[Na+].[OH-]
InChIInChI=1S/C12H6ClN5O2.C12H9N5O4.C12H7N5O3.C12H8N4O5.C7H6N2O4.C5H3ClN2O.C2H6O.CH4O.Cl3OP.Na.H2O/c13-11-8-5-7(18(19)20)1-2-9(8)16-12(17-11)10-6-14-3-4-15-10;13-11(18)8-5-7(17(20)21)1-2-9(8)16-12(19)10-6-14-3-4-15-10;18-12-8-5-7(17(19)20)1-2-9(8)15-11(16-12)10-6-13-3-4-14-10;17-11(10-6-13-3-4-14-10)15-9-2-1-7(16(20)21)5-8(9)12(18)19;8-6-2-1-4(9(12)13)3-5(6)7(10)11;6-5(9)4-3-7-1-2-8-4;1-2-3;1-2;1-5(2,3)4;;/h1-6H;1-6H,(H2,13,18)(H,16,19);1-6H,(H,15,16,18);1-6H,(H,15,17)(H,18,19);1-3H,8H2,(H,10,11);1-3H;3H,2H2,1H3;2H,1H3;;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyNABDZHXRECPZCV-UHFFFAOYSA-M
MW1728.46 g/mol
LogP6.98
Rot. Bonds15

About sodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide

sodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide (PubChem CID 159721210) has the molecular formula C63H50Cl5N23NaO23P and a molecular weight of 1728.46 g/mol. Its IUPAC name is sodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide.

Molecular Properties

Compound Namesodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide
PubChem CID159721210
Molecular FormulaC63H50Cl5N23NaO23P
Molecular Weight1728.46 g/mol
Exact Mass1725.15
IUPAC Namesodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide
SMILESCCO.CO.NC(=O)c1cc([N+](=O)[O-])ccc1NC(=O)c1cnccn1.Nc1ccc([N+](=O)[O-])cc1C(=O)O.O=C(Cl)c1cnccn1.O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cnccn1.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1ccc2nc(-c3cnccn3)nc(Cl)c2c1.O=c1[nH]c(-c2cnccn2)nc2ccc([N+](=O)[O-])cc12.[Na+].[OH-]
InChIInChI=1S/C12H6ClN5O2.C12H9N5O4.C12H7N5O3.C12H8N4O5.C7H6N2O4.C5H3ClN2O.C2H6O.CH4O.Cl3OP.Na.H2O/c13-11-8-5-7(18(19)20)1-2-9(8)16-12(17-11)10-6-14-3-4-15-10;13-11(18)8-5-7(17(20)21)1-2-9(8)16-12(19)10-6-14-3-4-15-10;18-12-8-5-7(17(19)20)1-2-9(8)15-11(16-12)10-6-13-3-4-14-10;17-11(10-6-13-3-4-14-10)15-9-2-1-7(16(20)21)5-8(9)12(18)19;8-6-2-1-4(9(12)13)3-5(6)7(10)11;6-5(9)4-3-7-1-2-8-4;1-2-3;1-2;1-5(2,3)4;;/h1-6H;1-6H,(H2,13,18)(H,16,19);1-6H,(H,15,16,18);1-6H,(H,15,17)(H,18,19);1-3H,8H2,(H,10,11);1-3H;3H,2H2,1H3;2H,1H3;;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyNABDZHXRECPZCV-UHFFFAOYSA-M
XLogP6.98
TPSA722.64 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds15
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001728.46
LogP ≤ 56.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide?
The IUPAC name of sodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide (CID 159721210) is sodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide.
What is the SMILES notation for sodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide?
The canonical SMILES for sodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide is CCO.CO.NC(=O)c1cc([N+](=O)[O-])ccc1NC(=O)c1cnccn1.Nc1ccc([N+](=O)[O-])cc1C(=O)O.O=C(Cl)c1cnccn1.O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1cnccn1.O=P(Cl)(Cl)Cl.O=[N+]([O-])c1ccc2nc(-c3cnccn3)nc(Cl)c2c1.O=c1[nH]c(-c2cnccn2)nc2ccc([N+](=O)[O-])cc12.[Na+].[OH-].
What is the InChIKey of sodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide?
The InChIKey is NABDZHXRECPZCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H6ClN5O2.C12H9N5O4.C12H7N5O3.C12H8N4O5.C7H6N2O4.C5H3ClN2O.C2H6O.CH4O.Cl3OP.Na.H2O/c13-11-8-5-7(18(19)20)1-2-9(8)16-12(17-11)10-6-14-3-4-15-10;13-11(18)8-5-7(17(20)21)1-2-9(8)16-12(19)10-6-14-3-4-15-10;18-12-8-5-7(17(19)20)1-2-9(8)15-11(16-12)10-6-13-3-4-14-10;17-11(10-6-13-3-4-14-10)15-9-2-1-7(16(20)21)5-8(9)12(18)19;8-6-2-1-4(9(12)13)3-5(6)7(10)11;6-5(9)4-3-7-1-2-8-4;1-2-3;1-2;1-5(2,3)4;;/h1-6H;1-6H,(H2,13,18)(H,16,19);1-6H,(H,15,16,18);1-6H,(H,15,17)(H,18,19);1-3H,8H2,(H,10,11);1-3H;3H,2H2,1H3;2H,1H3;;;1H2/q;;;;;;;;;+1;/p-1.
What are the key properties of sodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide?
sodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide has a molecular weight of 1728.46 g/mol, XLogP of 6.98, 15 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-5-nitrobenzoic acid;N-(2-carbamoyl-4-nitrophenyl)pyrazine-2-carboxamide;4-chloro-6-nitro-2-pyrazin-2-ylquinazoline;ethanol;methanol;5-nitro-2-(pyrazine-2-carbonylamino)benzoic acid;6-nitro-2-pyrazin-2-yl-3H-quinazolin-4-one;phosphoryl trichloride;pyrazine-2-carbonyl chloride;hydroxide is sourced from PubChem (CID 159721210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).