2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid

C14H8N4O5 — CID 4014601

IUPAC2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)n1nnc2ccccc21
InChIInChI=1S/C14H8N4O5/c19-13(17-10-6-2-1-5-9(10)15-16-17)12-8(14(20)21)4-3-7-11(12)18(22)23/h1-7H,(H,20,21)
InChIKeyDRRAQDRXXRSLCJ-UHFFFAOYSA-N
MW312.24 g/mol
LogP1.73
Rot. Bonds3

About 2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid

2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid (PubChem CID 4014601) has the molecular formula C14H8N4O5 and a molecular weight of 312.24 g/mol. Its IUPAC name is 2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid
PubChem CID4014601
Molecular FormulaC14H8N4O5
Molecular Weight312.24 g/mol
Exact Mass312.05
IUPAC Name2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(=O)n1nnc2ccccc21
InChIInChI=1S/C14H8N4O5/c19-13(17-10-6-2-1-5-9(10)15-16-17)12-8(14(20)21)4-3-7-11(12)18(22)23/h1-7H,(H,20,21)
InChIKeyDRRAQDRXXRSLCJ-UHFFFAOYSA-N
XLogP1.73
TPSA128.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 70569621
CID 70569621
benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone
CID 5259233
benzene;2-nitrobenzoic acid
CID 19891435
2-(benzotriazol-1-yl)benzene-1,3-dicarboxylic acid
CID 67391160
benzotriazol-1-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 3945708
benzotriazol-1-yl-(2-chloro-6-fluorophenyl)methanone
CID 793683
2-(benzotriazol-1-yl)-6-nitrophenol
CID 67584054
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
benzotriazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954258
sodium 2-carboxy-3-nitrobenzoate
CID 70569623

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid?
The IUPAC name of 2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid (CID 4014601) is 2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid?
The canonical SMILES for 2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1C(=O)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid?
The InChIKey is DRRAQDRXXRSLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O5/c19-13(17-10-6-2-1-5-9(10)15-16-17)12-8(14(20)21)4-3-7-11(12)18(22)23/h1-7H,(H,20,21).
What are the key properties of 2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid?
2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid has a molecular weight of 312.24 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazole-1-carbonyl)-3-nitrobenzoic acid is sourced from PubChem (CID 4014601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).