2-azido-3-nitrobenzoic acid

C7H4N4O4 — CID 136655529

IUPAC2-azido-3-nitrobenzoic acid
SMILES[N-]=[N+]=Nc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H4N4O4/c8-10-9-6-4(7(12)13)2-1-3-5(6)11(14)15/h1-3H,(H,12,13)
InChIKeyBICBKHSOCDWNIQ-UHFFFAOYSA-N
MW208.13 g/mol
LogP2.23
Rot. Bonds3

About 2-azido-3-nitrobenzoic acid

2-azido-3-nitrobenzoic acid (PubChem CID 136655529) has the molecular formula C7H4N4O4 and a molecular weight of 208.13 g/mol. Its IUPAC name is 2-azido-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-azido-3-nitrobenzoic acid
PubChem CID136655529
Molecular FormulaC7H4N4O4
Molecular Weight208.13 g/mol
Exact Mass208.02
IUPAC Name2-azido-3-nitrobenzoic acid
SMILES[N-]=[N+]=Nc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C7H4N4O4/c8-10-9-6-4(7(12)13)2-1-3-5(6)11(14)15/h1-3H,(H,12,13)
InChIKeyBICBKHSOCDWNIQ-UHFFFAOYSA-N
XLogP2.23
TPSA129.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

3-amino-2-azidobenzoic acid
CID 151073041
benzene;2-nitrobenzoic acid
CID 19891435
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
CID 70569621
CID 70569621
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2-(2-hydroxy-3-nitrophenyl)benzoic acid
CID 150610038
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
5-azido-2-nitrobenzoic acid;pyrrolidine-2,5-dione
CID 175215119
2-azido-3-chloro-5-nitro-4-(trimethylsilyldisulfanyl)benzoic acid
CID 141167292

Frequently Asked Questions

What is the IUPAC name of 2-azido-3-nitrobenzoic acid?
The IUPAC name of 2-azido-3-nitrobenzoic acid (CID 136655529) is 2-azido-3-nitrobenzoic acid.
What is the SMILES notation for 2-azido-3-nitrobenzoic acid?
The canonical SMILES for 2-azido-3-nitrobenzoic acid is [N-]=[N+]=Nc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-azido-3-nitrobenzoic acid?
The InChIKey is BICBKHSOCDWNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O4/c8-10-9-6-4(7(12)13)2-1-3-5(6)11(14)15/h1-3H,(H,12,13).
What are the key properties of 2-azido-3-nitrobenzoic acid?
2-azido-3-nitrobenzoic acid has a molecular weight of 208.13 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-3-nitrobenzoic acid is sourced from PubChem (CID 136655529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).