2-isocyano-6-nitrobenzoic acid

C8H4N2O4 — CID 171601140

IUPAC2-isocyano-6-nitrobenzoic acid
SMILES[C-]#[N+]c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C8H4N2O4/c1-9-5-3-2-4-6(10(13)14)7(5)8(11)12/h2-4H,(H,11,12)
InChIKeyTWHUFNYXALLDFI-UHFFFAOYSA-N
MW192.13 g/mol
LogP1.84
Rot. Bonds2

About 2-isocyano-6-nitrobenzoic acid

2-isocyano-6-nitrobenzoic acid (PubChem CID 171601140) has the molecular formula C8H4N2O4 and a molecular weight of 192.13 g/mol. Its IUPAC name is 2-isocyano-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-isocyano-6-nitrobenzoic acid
PubChem CID171601140
Molecular FormulaC8H4N2O4
Molecular Weight192.13 g/mol
Exact Mass192.02
IUPAC Name2-isocyano-6-nitrobenzoic acid
SMILES[C-]#[N+]c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C8H4N2O4/c1-9-5-3-2-4-6(10(13)14)7(5)8(11)12/h2-4H,(H,11,12)
InChIKeyTWHUFNYXALLDFI-UHFFFAOYSA-N
XLogP1.84
TPSA84.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.13
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-isocyano-6-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
CID 70569621
CID 70569621
2-fluoro-6-nitrobenzoic acid
CID 603758
2-chloro-6-nitrobenzoic acid
CID 170923318
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid
CID 139086094
2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 104825617
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
2-(2-aminobenzoyl)-6-nitrobenzoic acid
CID 139660057
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-6-nitrobenzoic acid?
The IUPAC name of 2-isocyano-6-nitrobenzoic acid (CID 171601140) is 2-isocyano-6-nitrobenzoic acid.
What is the SMILES notation for 2-isocyano-6-nitrobenzoic acid?
The canonical SMILES for 2-isocyano-6-nitrobenzoic acid is [C-]#[N+]c1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-isocyano-6-nitrobenzoic acid?
The InChIKey is TWHUFNYXALLDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O4/c1-9-5-3-2-4-6(10(13)14)7(5)8(11)12/h2-4H,(H,11,12).
What are the key properties of 2-isocyano-6-nitrobenzoic acid?
2-isocyano-6-nitrobenzoic acid has a molecular weight of 192.13 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-6-nitrobenzoic acid is sourced from PubChem (CID 171601140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).