2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid

C21H13N5O6 — CID 56692972

IUPAC2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)N(C(=O)c1ccc2ccccc2c1)n1cnnc1
InChIInChI=1S/C21H13N5O6/c27-19(15-9-8-13-4-1-2-5-14(13)10-15)25(24-11-22-23-12-24)20(28)18-16(21(29)30)6-3-7-17(18)26(31)32/h1-12H,(H,29,30)
InChIKeyFUWZYSQWHVVZQJ-UHFFFAOYSA-N
MW431.36 g/mol
LogP2.66
Rot. Bonds5

About 2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid

2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid (PubChem CID 56692972) has the molecular formula C21H13N5O6 and a molecular weight of 431.36 g/mol. Its IUPAC name is 2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid
PubChem CID56692972
Molecular FormulaC21H13N5O6
Molecular Weight431.36 g/mol
Exact Mass431.09
IUPAC Name2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)N(C(=O)c1ccc2ccccc2c1)n1cnnc1
InChIInChI=1S/C21H13N5O6/c27-19(15-9-8-13-4-1-2-5-14(13)10-15)25(24-11-22-23-12-24)20(28)18-16(21(29)30)6-3-7-17(18)26(31)32/h1-12H,(H,29,30)
InChIKeyFUWZYSQWHVVZQJ-UHFFFAOYSA-N
XLogP2.66
TPSA148.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 70569621
CID 70569621
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
benzene;2-nitrobenzoic acid
CID 19891435
5-nitroacridine-1-carboxylic acid
CID 141387922
2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid
CID 4014601
2-(N-methylanilino)-3-nitrobenzoic acid
CID 115932076
2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-methylbenzoyl)carbamoyl]-3-nitrobenzoic acid
CID 171978386
sodium;hydride;2-nitrobenzoic acid
CID 173210089
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651
4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate
CID 54707581
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
naphthalene-2-carboxylic acid
CID 175967775

Frequently Asked Questions

What is the IUPAC name of 2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid?
The IUPAC name of 2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid (CID 56692972) is 2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1C(=O)N(C(=O)c1ccc2ccccc2c1)n1cnnc1.
What is the InChIKey of 2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid?
The InChIKey is FUWZYSQWHVVZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O6/c27-19(15-9-8-13-4-1-2-5-14(13)10-15)25(24-11-22-23-12-24)20(28)18-16(21(29)30)6-3-7-17(18)26(31)32/h1-12H,(H,29,30).
What are the key properties of 2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid?
2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid has a molecular weight of 431.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[naphthalene-2-carbonyl(1,2,4-triazol-4-yl)carbamoyl]-3-nitrobenzoic acid is sourced from PubChem (CID 56692972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).