4-chlorobenzoyl isocyanate

C8H4ClNO2 — CID 10921144

IUPAC4-chlorobenzoyl isocyanate
SMILESO=C=NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H4ClNO2/c9-7-3-1-6(2-4-7)8(12)10-5-11/h1-4H
InChIKeySXXVLHPKDPFUBT-UHFFFAOYSA-N
MW181.58 g/mol
LogP1.82
Rot. Bonds1

About 4-chlorobenzoyl isocyanate

4-chlorobenzoyl isocyanate (PubChem CID 10921144) has the molecular formula C8H4ClNO2 and a molecular weight of 181.58 g/mol. Its IUPAC name is 4-chlorobenzoyl isocyanate.

Molecular Properties

Compound Name4-chlorobenzoyl isocyanate
PubChem CID10921144
Molecular FormulaC8H4ClNO2
Molecular Weight181.58 g/mol
Exact Mass180.99
IUPAC Name4-chlorobenzoyl isocyanate
SMILESO=C=NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C8H4ClNO2/c9-7-3-1-6(2-4-7)8(12)10-5-11/h1-4H
InChIKeySXXVLHPKDPFUBT-UHFFFAOYSA-N
XLogP1.82
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.58
LogP ≤ 51.82
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-chlorobenzoyl isocyanate?
The IUPAC name of 4-chlorobenzoyl isocyanate (CID 10921144) is 4-chlorobenzoyl isocyanate.
What is the SMILES notation for 4-chlorobenzoyl isocyanate?
The canonical SMILES for 4-chlorobenzoyl isocyanate is O=C=NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzoyl isocyanate?
The InChIKey is SXXVLHPKDPFUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO2/c9-7-3-1-6(2-4-7)8(12)10-5-11/h1-4H.
What are the key properties of 4-chlorobenzoyl isocyanate?
4-chlorobenzoyl isocyanate has a molecular weight of 181.58 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoyl isocyanate is sourced from PubChem (CID 10921144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).