2-cyano-4-isocyanatobenzoic acid

C9H4N2O3 — CID 169355000

IUPAC2-cyano-4-isocyanatobenzoic acid
SMILESN#Cc1cc(N=C=O)ccc1C(=O)O
InChIInChI=1S/C9H4N2O3/c10-4-6-3-7(11-5-12)1-2-8(6)9(13)14/h1-3H,(H,13,14)
InChIKeyFYDUYFHEHVYASD-UHFFFAOYSA-N
MW188.14 g/mol
LogP1.22
Rot. Bonds2

About 2-cyano-4-isocyanatobenzoic acid

2-cyano-4-isocyanatobenzoic acid (PubChem CID 169355000) has the molecular formula C9H4N2O3 and a molecular weight of 188.14 g/mol. Its IUPAC name is 2-cyano-4-isocyanatobenzoic acid.

Molecular Properties

Compound Name2-cyano-4-isocyanatobenzoic acid
PubChem CID169355000
Molecular FormulaC9H4N2O3
Molecular Weight188.14 g/mol
Exact Mass188.02
IUPAC Name2-cyano-4-isocyanatobenzoic acid
SMILESN#Cc1cc(N=C=O)ccc1C(=O)O
InChIInChI=1S/C9H4N2O3/c10-4-6-3-7(11-5-12)1-2-8(6)9(13)14/h1-3H,(H,13,14)
InChIKeyFYDUYFHEHVYASD-UHFFFAOYSA-N
XLogP1.22
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-isocyanatobenzoic acid
CID 169352074
4-isocyanato-2-nitrobenzoic acid
CID 169352220
5-isocyanato-2-methylbenzonitrile
CID 71396270
2-cyano-4-nitrobenzoic acid
CID 14468708
4-(carbamothioylamino)-2-cyanobenzoic acid
CID 91875432
4-(4-chlorophenyl)sulfanyl-2-cyanobenzoic acid
CID 91876810
2-ethoxy-4-isocyanatobenzonitrile
CID 169353655
4-cyano-3-hydroxy-2-sulfanylbenzoic acid
CID 118827920
3-isocyanatobenzonitrile
CID 2733315
3-(3-carboxy-5-isocyanatophenyl)-5-isocyanatobenzoic acid
CID 139984907
2,3-dichloro-4-cyanobenzoic acid
CID 123228484
4-cyano-2,3-dimethylbenzoic acid
CID 68515809

Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-isocyanatobenzoic acid?
The IUPAC name of 2-cyano-4-isocyanatobenzoic acid (CID 169355000) is 2-cyano-4-isocyanatobenzoic acid.
What is the SMILES notation for 2-cyano-4-isocyanatobenzoic acid?
The canonical SMILES for 2-cyano-4-isocyanatobenzoic acid is N#Cc1cc(N=C=O)ccc1C(=O)O.
What is the InChIKey of 2-cyano-4-isocyanatobenzoic acid?
The InChIKey is FYDUYFHEHVYASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O3/c10-4-6-3-7(11-5-12)1-2-8(6)9(13)14/h1-3H,(H,13,14).
What are the key properties of 2-cyano-4-isocyanatobenzoic acid?
2-cyano-4-isocyanatobenzoic acid has a molecular weight of 188.14 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-isocyanatobenzoic acid is sourced from PubChem (CID 169355000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).