1-isocyano-2-phenylbenzene

C13H9N — CID 2759465

IUPAC1-isocyano-2-phenylbenzene
SMILES[C-]#[N+]c1ccccc1-c1ccccc1
InChIInChI=1S/C13H9N/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H
InChIKeyMMHFQKUQSDMGSY-UHFFFAOYSA-N
MW179.22 g/mol
LogP3.90
Rot. Bonds1

About 1-isocyano-2-phenylbenzene

1-isocyano-2-phenylbenzene (PubChem CID 2759465) has the molecular formula C13H9N and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-isocyano-2-phenylbenzene.

Molecular Properties

Compound Name1-isocyano-2-phenylbenzene
PubChem CID2759465
Molecular FormulaC13H9N
Molecular Weight179.22 g/mol
Exact Mass179.07
IUPAC Name1-isocyano-2-phenylbenzene
SMILES[C-]#[N+]c1ccccc1-c1ccccc1
InChIInChI=1S/C13H9N/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H
InChIKeyMMHFQKUQSDMGSY-UHFFFAOYSA-N
XLogP3.90
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 53.90
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-isocyano-2-phenylbenzene?
The IUPAC name of 1-isocyano-2-phenylbenzene (CID 2759465) is 1-isocyano-2-phenylbenzene.
What is the SMILES notation for 1-isocyano-2-phenylbenzene?
The canonical SMILES for 1-isocyano-2-phenylbenzene is [C-]#[N+]c1ccccc1-c1ccccc1.
What is the InChIKey of 1-isocyano-2-phenylbenzene?
The InChIKey is MMHFQKUQSDMGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H.
What are the key properties of 1-isocyano-2-phenylbenzene?
1-isocyano-2-phenylbenzene has a molecular weight of 179.22 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-phenylbenzene is sourced from PubChem (CID 2759465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).