5-chloro-2-methylbenzoyl isocyanate

C9H6ClNO2 — CID 103513052

IUPAC5-chloro-2-methylbenzoyl isocyanate
SMILESCc1ccc(Cl)cc1C(=O)N=C=O
InChIInChI=1S/C9H6ClNO2/c1-6-2-3-7(10)4-8(6)9(13)11-5-12/h2-4H,1H3
InChIKeyXXTBQXFQLMXYIC-UHFFFAOYSA-N
MW195.60 g/mol
LogP2.12
Rot. Bonds1

About 5-chloro-2-methylbenzoyl isocyanate

5-chloro-2-methylbenzoyl isocyanate (PubChem CID 103513052) has the molecular formula C9H6ClNO2 and a molecular weight of 195.60 g/mol. Its IUPAC name is 5-chloro-2-methylbenzoyl isocyanate.

Molecular Properties

Compound Name5-chloro-2-methylbenzoyl isocyanate
PubChem CID103513052
Molecular FormulaC9H6ClNO2
Molecular Weight195.60 g/mol
Exact Mass195.01
IUPAC Name5-chloro-2-methylbenzoyl isocyanate
SMILESCc1ccc(Cl)cc1C(=O)N=C=O
InChIInChI=1S/C9H6ClNO2/c1-6-2-3-7(10)4-8(6)9(13)11-5-12/h2-4H,1H3
InChIKeyXXTBQXFQLMXYIC-UHFFFAOYSA-N
XLogP2.12
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(5-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride
CID 18710423
1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone
CID 169225432
5-chloro-N-hydroxy-2-methylbenzamide
CID 82883226
1-(5-chloro-2-methylphenyl)pent-3-yn-1-one
CID 114964909
[(5-chloro-2-methylbenzoyl)amino]urea
CID 82890358
5-chloro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 115532800
1-(5-chloro-2-methylphenyl)-2-ethylbutan-1-one
CID 115785580
2-(5-chloro-2-methylbenzoyl)-3-oxobutanenitrile
CID 54349879
2-azido-1-(5-chloro-2-methylphenyl)ethanone
CID 98883096
1-(5-chloro-2-methylphenyl)-2-(2,5-dichlorophenyl)ethanone
CID 114973852
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
acetyl chloride;4-chloro-1,2-dimethylbenzene
CID 174808009

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylbenzoyl isocyanate?
The IUPAC name of 5-chloro-2-methylbenzoyl isocyanate (CID 103513052) is 5-chloro-2-methylbenzoyl isocyanate.
What is the SMILES notation for 5-chloro-2-methylbenzoyl isocyanate?
The canonical SMILES for 5-chloro-2-methylbenzoyl isocyanate is Cc1ccc(Cl)cc1C(=O)N=C=O.
What is the InChIKey of 5-chloro-2-methylbenzoyl isocyanate?
The InChIKey is XXTBQXFQLMXYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2/c1-6-2-3-7(10)4-8(6)9(13)11-5-12/h2-4H,1H3.
What are the key properties of 5-chloro-2-methylbenzoyl isocyanate?
5-chloro-2-methylbenzoyl isocyanate has a molecular weight of 195.60 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylbenzoyl isocyanate is sourced from PubChem (CID 103513052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).