2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one

C40H49ClN10O9 — CID 158549890

IUPAC2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one
SMILESCC.CC.CC.CC.NC=O.Nc1ccccc1C(=O)O.O=[N+]([O-])c1ccc2ncnc(Cl)c2c1.O=c1[nH]cnc2ccc([N+](=O)[O-])cc12.O=c1[nH]cnc2ccccc12
InChIInChI=1S/C8H4ClN3O2.C8H5N3O3.C8H6N2O.C7H7NO2.4C2H6.CH3NO/c9-8-6-3-5(12(13)14)1-2-7(6)10-4-11-8;12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8;11-8-6-3-1-2-4-7(6)9-5-10-8;8-6-4-2-1-3-5(6)7(9)10;4*1-2;2-1-3/h1-4H;1-4H,(H,9,10,12);1-5H,(H,9,10,11);1-4H,8H2,(H,9,10);4*1-2H3;1H,(H2,2,3)
InChIKeyHPOWXWPSEGEBHX-UHFFFAOYSA-N
MW849.35 g/mol
LogP8.12
Rot. Bonds3

About 2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one

2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one (PubChem CID 158549890) has the molecular formula C40H49ClN10O9 and a molecular weight of 849.35 g/mol. Its IUPAC name is 2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one.

Molecular Properties

Compound Name2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one
PubChem CID158549890
Molecular FormulaC40H49ClN10O9
Molecular Weight849.35 g/mol
Exact Mass848.34
IUPAC Name2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one
SMILESCC.CC.CC.CC.NC=O.Nc1ccccc1C(=O)O.O=[N+]([O-])c1ccc2ncnc(Cl)c2c1.O=c1[nH]cnc2ccc([N+](=O)[O-])cc12.O=c1[nH]cnc2ccccc12
InChIInChI=1S/C8H4ClN3O2.C8H5N3O3.C8H6N2O.C7H7NO2.4C2H6.CH3NO/c9-8-6-3-5(12(13)14)1-2-7(6)10-4-11-8;12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8;11-8-6-3-1-2-4-7(6)9-5-10-8;8-6-4-2-1-3-5(6)7(9)10;4*1-2;2-1-3/h1-4H;1-4H,(H,9,10,12);1-5H,(H,9,10,11);1-4H,8H2,(H,9,10);4*1-2H3;1H,(H2,2,3)
InChIKeyHPOWXWPSEGEBHX-UHFFFAOYSA-N
XLogP8.12
TPSA309.97 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.35
LogP ≤ 58.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one?
The IUPAC name of 2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one (CID 158549890) is 2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one.
What is the SMILES notation for 2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one?
The canonical SMILES for 2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one is CC.CC.CC.CC.NC=O.Nc1ccccc1C(=O)O.O=[N+]([O-])c1ccc2ncnc(Cl)c2c1.O=c1[nH]cnc2ccc([N+](=O)[O-])cc12.O=c1[nH]cnc2ccccc12.
What is the InChIKey of 2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one?
The InChIKey is HPOWXWPSEGEBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3O2.C8H5N3O3.C8H6N2O.C7H7NO2.4C2H6.CH3NO/c9-8-6-3-5(12(13)14)1-2-7(6)10-4-11-8;12-8-6-3-5(11(13)14)1-2-7(6)9-4-10-8;11-8-6-3-1-2-4-7(6)9-5-10-8;8-6-4-2-1-3-5(6)7(9)10;4*1-2;2-1-3/h1-4H;1-4H,(H,9,10,12);1-5H,(H,9,10,11);1-4H,8H2,(H,9,10);4*1-2H3;1H,(H2,2,3).
What are the key properties of 2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one?
2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one has a molecular weight of 849.35 g/mol, XLogP of 8.12, 3 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzoic acid;4-chloro-6-nitroquinazoline;ethane;formamide;6-nitro-3H-quinazolin-4-one;3H-quinazolin-4-one is sourced from PubChem (CID 158549890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).