1-chloro-4-phenylbenzene;isocyanic acid

C14H11ClN2O2 — CID 172802258

IUPAC1-chloro-4-phenylbenzene;isocyanic acid
SMILESClc1ccc(-c2ccccc2)cc1.N=C=O.N=C=O
InChIInChI=1S/C12H9Cl.2CHNO/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*2-1-3/h1-9H;2*2H
InChIKeyRAESZYRTHPXLLF-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.81
Rot. Bonds1

About 1-chloro-4-phenylbenzene;isocyanic acid

1-chloro-4-phenylbenzene;isocyanic acid (PubChem CID 172802258) has the molecular formula C14H11ClN2O2 and a molecular weight of 274.71 g/mol. Its IUPAC name is 1-chloro-4-phenylbenzene;isocyanic acid.

Molecular Properties

Compound Name1-chloro-4-phenylbenzene;isocyanic acid
PubChem CID172802258
Molecular FormulaC14H11ClN2O2
Molecular Weight274.71 g/mol
Exact Mass274.05
IUPAC Name1-chloro-4-phenylbenzene;isocyanic acid
SMILESClc1ccc(-c2ccccc2)cc1.N=C=O.N=C=O
InChIInChI=1S/C12H9Cl.2CHNO/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*2-1-3/h1-9H;2*2H
InChIKeyRAESZYRTHPXLLF-UHFFFAOYSA-N
XLogP3.81
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-chloro-4-phenylbenzene;isocyanic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-phenylbenzene;isocyanic acid?
The IUPAC name of 1-chloro-4-phenylbenzene;isocyanic acid (CID 172802258) is 1-chloro-4-phenylbenzene;isocyanic acid.
What is the SMILES notation for 1-chloro-4-phenylbenzene;isocyanic acid?
The canonical SMILES for 1-chloro-4-phenylbenzene;isocyanic acid is Clc1ccc(-c2ccccc2)cc1.N=C=O.N=C=O.
What is the InChIKey of 1-chloro-4-phenylbenzene;isocyanic acid?
The InChIKey is RAESZYRTHPXLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl.2CHNO/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;2*2-1-3/h1-9H;2*2H.
What are the key properties of 1-chloro-4-phenylbenzene;isocyanic acid?
1-chloro-4-phenylbenzene;isocyanic acid has a molecular weight of 274.71 g/mol, XLogP of 3.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-phenylbenzene;isocyanic acid is sourced from PubChem (CID 172802258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).