1-chloro-4-(2-isocyanophenyl)benzene

C13H8ClN — CID 73333880

IUPAC1-chloro-4-(2-isocyanophenyl)benzene
SMILES[C-]#[N+]c1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClN/c1-15-13-5-3-2-4-12(13)10-6-8-11(14)9-7-10/h2-9H
InChIKeyQWEAIRFIAWQLQV-UHFFFAOYSA-N
MW213.67 g/mol
LogP4.56
Rot. Bonds1

About 1-chloro-4-(2-isocyanophenyl)benzene

1-chloro-4-(2-isocyanophenyl)benzene (PubChem CID 73333880) has the molecular formula C13H8ClN and a molecular weight of 213.67 g/mol. Its IUPAC name is 1-chloro-4-(2-isocyanophenyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(2-isocyanophenyl)benzene
PubChem CID73333880
Molecular FormulaC13H8ClN
Molecular Weight213.67 g/mol
Exact Mass213.03
IUPAC Name1-chloro-4-(2-isocyanophenyl)benzene
SMILES[C-]#[N+]c1ccccc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClN/c1-15-13-5-3-2-4-12(13)10-6-8-11(14)9-7-10/h2-9H
InChIKeyQWEAIRFIAWQLQV-UHFFFAOYSA-N
XLogP4.56
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.67
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-isocyanophenyl)benzene?
The IUPAC name of 1-chloro-4-(2-isocyanophenyl)benzene (CID 73333880) is 1-chloro-4-(2-isocyanophenyl)benzene.
What is the SMILES notation for 1-chloro-4-(2-isocyanophenyl)benzene?
The canonical SMILES for 1-chloro-4-(2-isocyanophenyl)benzene is [C-]#[N+]c1ccccc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-isocyanophenyl)benzene?
The InChIKey is QWEAIRFIAWQLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN/c1-15-13-5-3-2-4-12(13)10-6-8-11(14)9-7-10/h2-9H.
What are the key properties of 1-chloro-4-(2-isocyanophenyl)benzene?
1-chloro-4-(2-isocyanophenyl)benzene has a molecular weight of 213.67 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-isocyanophenyl)benzene is sourced from PubChem (CID 73333880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).