3-isocyanobenzoic acid

C8H5NO2 — CID 20667055

IUPAC3-isocyanobenzoic acid
SMILES[C-]#[N+]c1cccc(C(=O)O)c1
InChIInChI=1S/C8H5NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5H,(H,10,11)
InChIKeyQAMXRSYGKZAIDC-UHFFFAOYSA-N
MW147.13 g/mol
LogP1.94
Rot. Bonds1

About 3-isocyanobenzoic acid

3-isocyanobenzoic acid (PubChem CID 20667055) has the molecular formula C8H5NO2 and a molecular weight of 147.13 g/mol. Its IUPAC name is 3-isocyanobenzoic acid.

Molecular Properties

Compound Name3-isocyanobenzoic acid
PubChem CID20667055
Molecular FormulaC8H5NO2
Molecular Weight147.13 g/mol
Exact Mass147.03
IUPAC Name3-isocyanobenzoic acid
SMILES[C-]#[N+]c1cccc(C(=O)O)c1
InChIInChI=1S/C8H5NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5H,(H,10,11)
InChIKeyQAMXRSYGKZAIDC-UHFFFAOYSA-N
XLogP1.94
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

ethane;3-isocyanobenzoic acid;molecular iodine
CID 90994070
methyl 3-isocyanobenzoate
CID 2759890
2-bromo-1-(3-isocyanophenyl)ethanone
CID 58930779
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;bis(oxovanadium)
CID 175058982
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
3-(3-carboxybenzoyl)benzoic acid
CID 754396

Frequently Asked Questions

What is the IUPAC name of 3-isocyanobenzoic acid?
The IUPAC name of 3-isocyanobenzoic acid (CID 20667055) is 3-isocyanobenzoic acid.
What is the SMILES notation for 3-isocyanobenzoic acid?
The canonical SMILES for 3-isocyanobenzoic acid is [C-]#[N+]c1cccc(C(=O)O)c1.
What is the InChIKey of 3-isocyanobenzoic acid?
The InChIKey is QAMXRSYGKZAIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5H,(H,10,11).
What are the key properties of 3-isocyanobenzoic acid?
3-isocyanobenzoic acid has a molecular weight of 147.13 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanobenzoic acid is sourced from PubChem (CID 20667055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).