5-chloro-2-isocyanato-3-methylbenzoic acid

C9H6ClNO3 — CID 169355726

IUPAC5-chloro-2-isocyanato-3-methylbenzoic acid
SMILESCc1cc(Cl)cc(C(=O)O)c1N=C=O
InChIInChI=1S/C9H6ClNO3/c1-5-2-6(10)3-7(9(13)14)8(5)11-4-12/h2-3H,1H3,(H,13,14)
InChIKeyAEHFTCIUFVLYGX-UHFFFAOYSA-N
MW211.60 g/mol
LogP2.31
Rot. Bonds2

About 5-chloro-2-isocyanato-3-methylbenzoic acid

5-chloro-2-isocyanato-3-methylbenzoic acid (PubChem CID 169355726) has the molecular formula C9H6ClNO3 and a molecular weight of 211.60 g/mol. Its IUPAC name is 5-chloro-2-isocyanato-3-methylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-isocyanato-3-methylbenzoic acid
PubChem CID169355726
Molecular FormulaC9H6ClNO3
Molecular Weight211.60 g/mol
Exact Mass211.00
IUPAC Name5-chloro-2-isocyanato-3-methylbenzoic acid
SMILESCc1cc(Cl)cc(C(=O)O)c1N=C=O
InChIInChI=1S/C9H6ClNO3/c1-5-2-6(10)3-7(9(13)14)8(5)11-4-12/h2-3H,1H3,(H,13,14)
InChIKeyAEHFTCIUFVLYGX-UHFFFAOYSA-N
XLogP2.31
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.60
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-isocyanato-3-methylbenzoic acid?
The IUPAC name of 5-chloro-2-isocyanato-3-methylbenzoic acid (CID 169355726) is 5-chloro-2-isocyanato-3-methylbenzoic acid.
What is the SMILES notation for 5-chloro-2-isocyanato-3-methylbenzoic acid?
The canonical SMILES for 5-chloro-2-isocyanato-3-methylbenzoic acid is Cc1cc(Cl)cc(C(=O)O)c1N=C=O.
What is the InChIKey of 5-chloro-2-isocyanato-3-methylbenzoic acid?
The InChIKey is AEHFTCIUFVLYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO3/c1-5-2-6(10)3-7(9(13)14)8(5)11-4-12/h2-3H,1H3,(H,13,14).
What are the key properties of 5-chloro-2-isocyanato-3-methylbenzoic acid?
5-chloro-2-isocyanato-3-methylbenzoic acid has a molecular weight of 211.60 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-isocyanato-3-methylbenzoic acid is sourced from PubChem (CID 169355726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).