4-chloro-2-fluoro-3-methylbenzoyl isocyanate

C9H5ClFNO2 — CID 152633841

IUPAC4-chloro-2-fluoro-3-methylbenzoyl isocyanate
SMILESCc1c(Cl)ccc(C(=O)N=C=O)c1F
InChIInChI=1S/C9H5ClFNO2/c1-5-7(10)3-2-6(8(5)11)9(14)12-4-13/h2-3H,1H3
InChIKeyZECJMFQPTXRQFV-UHFFFAOYSA-N
MW213.59 g/mol
LogP2.26
Rot. Bonds1

About 4-chloro-2-fluoro-3-methylbenzoyl isocyanate

4-chloro-2-fluoro-3-methylbenzoyl isocyanate (PubChem CID 152633841) has the molecular formula C9H5ClFNO2 and a molecular weight of 213.59 g/mol. Its IUPAC name is 4-chloro-2-fluoro-3-methylbenzoyl isocyanate.

Molecular Properties

Compound Name4-chloro-2-fluoro-3-methylbenzoyl isocyanate
PubChem CID152633841
Molecular FormulaC9H5ClFNO2
Molecular Weight213.59 g/mol
Exact Mass213.00
IUPAC Name4-chloro-2-fluoro-3-methylbenzoyl isocyanate
SMILESCc1c(Cl)ccc(C(=O)N=C=O)c1F
InChIInChI=1S/C9H5ClFNO2/c1-5-7(10)3-2-6(8(5)11)9(14)12-4-13/h2-3H,1H3
InChIKeyZECJMFQPTXRQFV-UHFFFAOYSA-N
XLogP2.26
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.59
LogP ≤ 52.26
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

4-chloro-2-fluoro-3-methylbenzamide
CID 83385455
4-fluoro-2-methylbenzoyl isocyanate
CID 103512922
1-chloro-4-[(Z)-1-chloroprop-1-enyl]-3-fluoro-2-methylbenzene
CID 145259308
5-chloro-2-methylbenzoyl isocyanate
CID 103513052
4-chloro-3-fluoro-2-methylbenzoic acid
CID 15218738
2,4-dimethylbenzoyl isocyanate
CID 83529650
2,5-dimethylbenzoyl isocyanate
CID 83529649
3-methoxy-2-methylbenzoyl isocyanate
CID 152742817
methyl N-(4-chloro-2-fluoro-3-methylphenyl)carbamate
CID 175755626
2-(4-chloro-2-fluoro-3-methylphenyl)-2,2-difluoroacetic acid
CID 127019570
2,4-dichloro-3-methylbenzoyl chloride
CID 13235952
1-bromo-4-chloro-2-fluoro-3-methylbenzene
CID 13340108

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-3-methylbenzoyl isocyanate?
The IUPAC name of 4-chloro-2-fluoro-3-methylbenzoyl isocyanate (CID 152633841) is 4-chloro-2-fluoro-3-methylbenzoyl isocyanate.
What is the SMILES notation for 4-chloro-2-fluoro-3-methylbenzoyl isocyanate?
The canonical SMILES for 4-chloro-2-fluoro-3-methylbenzoyl isocyanate is Cc1c(Cl)ccc(C(=O)N=C=O)c1F.
What is the InChIKey of 4-chloro-2-fluoro-3-methylbenzoyl isocyanate?
The InChIKey is ZECJMFQPTXRQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNO2/c1-5-7(10)3-2-6(8(5)11)9(14)12-4-13/h2-3H,1H3.
What are the key properties of 4-chloro-2-fluoro-3-methylbenzoyl isocyanate?
4-chloro-2-fluoro-3-methylbenzoyl isocyanate has a molecular weight of 213.59 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-3-methylbenzoyl isocyanate is sourced from PubChem (CID 152633841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).