3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide

C20H17N5O9 — CID 139198477

IUPAC3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide
SMILESNC(=O)c1ccncc1.Nc1cccc(C(=O)O)c1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O6.C7H7NO2.C6H6N2O/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;8-6-3-1-2-5(4-6)7(9)10;7-6(9)5-1-3-8-4-2-5/h1-3H,(H,10,11);1-4H,8H2,(H,9,10);1-4H,(H2,7,9)
InChIKeyLZOQFHRNSXERJJ-UHFFFAOYSA-N
MW471.38 g/mol
LogP2.35
Rot. Bonds5

About 3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide

3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide (PubChem CID 139198477) has the molecular formula C20H17N5O9 and a molecular weight of 471.38 g/mol. Its IUPAC name is 3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide.

Molecular Properties

Compound Name3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide
PubChem CID139198477
Molecular FormulaC20H17N5O9
Molecular Weight471.38 g/mol
Exact Mass471.10
IUPAC Name3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide
SMILESNC(=O)c1ccncc1.Nc1cccc(C(=O)O)c1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C7H4N2O6.C7H7NO2.C6H6N2O/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;8-6-3-1-2-5(4-6)7(9)10;7-6(9)5-1-3-8-4-2-5/h1-3H,(H,10,11);1-4H,8H2,(H,9,10);1-4H,(H2,7,9)
InChIKeyLZOQFHRNSXERJJ-UHFFFAOYSA-N
XLogP2.35
TPSA242.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

benzamide;3-nitrobenzoic acid
CID 139144379
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
benzamide;pyridine-4-carboxamide
CID 175267661
3-aminobenzoic acid;azane
CID 159954068
3,5-dinitrobenzoic acid;4-iodoaniline
CID 139205454
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
pyridine;pyridine-4-carboxamide
CID 70513287
3,5-dinitrobenzamide;hydrochloride
CID 172864761
3-(3-aminobenzoyl)benzoic acid
CID 18974175
3-[(3-nitrobenzoyl)amino]benzoic acid;hydrochloride
CID 67278750
benzamide;pyrazine
CID 67119172

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide?
The IUPAC name of 3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide (CID 139198477) is 3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide.
What is the SMILES notation for 3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide?
The canonical SMILES for 3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide is NC(=O)c1ccncc1.Nc1cccc(C(=O)O)c1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide?
The InChIKey is LZOQFHRNSXERJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O6.C7H7NO2.C6H6N2O/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;8-6-3-1-2-5(4-6)7(9)10;7-6(9)5-1-3-8-4-2-5/h1-3H,(H,10,11);1-4H,8H2,(H,9,10);1-4H,(H2,7,9).
What are the key properties of 3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide?
3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide has a molecular weight of 471.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;3,5-dinitrobenzoic acid;pyridine-4-carboxamide is sourced from PubChem (CID 139198477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).