4-methylbenzoyl isocyanate

C9H7NO2 — CID 11344167

IUPAC4-methylbenzoyl isocyanate
SMILESCc1ccc(C(=O)N=C=O)cc1
InChIInChI=1S/C9H7NO2/c1-7-2-4-8(5-3-7)9(12)10-6-11/h2-5H,1H3
InChIKeyMLWXSSVGXIJYIR-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.47
Rot. Bonds1

About 4-methylbenzoyl isocyanate

4-methylbenzoyl isocyanate (PubChem CID 11344167) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 4-methylbenzoyl isocyanate.

Molecular Properties

Compound Name4-methylbenzoyl isocyanate
PubChem CID11344167
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name4-methylbenzoyl isocyanate
SMILESCc1ccc(C(=O)N=C=O)cc1
InChIInChI=1S/C9H7NO2/c1-7-2-4-8(5-3-7)9(12)10-6-11/h2-5H,1H3
InChIKeyMLWXSSVGXIJYIR-UHFFFAOYSA-N
XLogP1.47
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzoyl isocyanate?
The IUPAC name of 4-methylbenzoyl isocyanate (CID 11344167) is 4-methylbenzoyl isocyanate.
What is the SMILES notation for 4-methylbenzoyl isocyanate?
The canonical SMILES for 4-methylbenzoyl isocyanate is Cc1ccc(C(=O)N=C=O)cc1.
What is the InChIKey of 4-methylbenzoyl isocyanate?
The InChIKey is MLWXSSVGXIJYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-7-2-4-8(5-3-7)9(12)10-6-11/h2-5H,1H3.
What are the key properties of 4-methylbenzoyl isocyanate?
4-methylbenzoyl isocyanate has a molecular weight of 161.16 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzoyl isocyanate is sourced from PubChem (CID 11344167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).