4-fluoro-2-methylbenzoyl isocyanate

C9H6FNO2 — CID 103512922

IUPAC4-fluoro-2-methylbenzoyl isocyanate
SMILESCc1cc(F)ccc1C(=O)N=C=O
InChIInChI=1S/C9H6FNO2/c1-6-4-7(10)2-3-8(6)9(13)11-5-12/h2-4H,1H3
InChIKeyXVNYRRZFUUXMQJ-UHFFFAOYSA-N
MW179.15 g/mol
LogP1.61
Rot. Bonds1

About 4-fluoro-2-methylbenzoyl isocyanate

4-fluoro-2-methylbenzoyl isocyanate (PubChem CID 103512922) has the molecular formula C9H6FNO2 and a molecular weight of 179.15 g/mol. Its IUPAC name is 4-fluoro-2-methylbenzoyl isocyanate.

Molecular Properties

Compound Name4-fluoro-2-methylbenzoyl isocyanate
PubChem CID103512922
Molecular FormulaC9H6FNO2
Molecular Weight179.15 g/mol
Exact Mass179.04
IUPAC Name4-fluoro-2-methylbenzoyl isocyanate
SMILESCc1cc(F)ccc1C(=O)N=C=O
InChIInChI=1S/C9H6FNO2/c1-6-4-7(10)2-3-8(6)9(13)11-5-12/h2-4H,1H3
InChIKeyXVNYRRZFUUXMQJ-UHFFFAOYSA-N
XLogP1.61
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 51.61
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

2,4-dimethylbenzoyl isocyanate
CID 83529650
1-(4-fluoro-2-methylphenyl)ethanone
CID 3494772
2,5-dimethylbenzoyl isocyanate
CID 83529649
3-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one
CID 116612404
4-fluoro-N,N,2-trimethylbenzamide
CID 115745346
(4-fluoro-2-methylphenyl)-(2,4,5-trimethylphenyl)methanone
CID 81273528
(4-fluoro-2-methylphenyl)-(4-methylphenyl)methanone
CID 12739979
3-fluorobenzoyl isocyanate
CID 18071322
1-(4-fluoro-2-methylphenyl)butane-1,3-dione
CID 55262326
2-amino-1-(4-fluoro-2-methylphenyl)-2-methylbutan-1-one
CID 116590511
1-(4-fluoro-2-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 65134273
4-fluoro-N-hydroxy-2-methylbenzenecarboximidoyl chloride
CID 130174120

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylbenzoyl isocyanate?
The IUPAC name of 4-fluoro-2-methylbenzoyl isocyanate (CID 103512922) is 4-fluoro-2-methylbenzoyl isocyanate.
What is the SMILES notation for 4-fluoro-2-methylbenzoyl isocyanate?
The canonical SMILES for 4-fluoro-2-methylbenzoyl isocyanate is Cc1cc(F)ccc1C(=O)N=C=O.
What is the InChIKey of 4-fluoro-2-methylbenzoyl isocyanate?
The InChIKey is XVNYRRZFUUXMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2/c1-6-4-7(10)2-3-8(6)9(13)11-5-12/h2-4H,1H3.
What are the key properties of 4-fluoro-2-methylbenzoyl isocyanate?
4-fluoro-2-methylbenzoyl isocyanate has a molecular weight of 179.15 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylbenzoyl isocyanate is sourced from PubChem (CID 103512922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).