1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene

C16H12N2 — CID 162674831

IUPAC1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene
SMILES[C-]#[N+]c1ccc(CCc2cccc([N+]#[C-])c2)cc1
InChIInChI=1S/C16H12N2/c1-17-15-10-8-13(9-11-15)6-7-14-4-3-5-16(12-14)18-2/h3-5,8-12H,6-7H2
InChIKeyAVWRLECVADEPSH-UHFFFAOYSA-N
MW232.29 g/mol
LogP4.57
Rot. Bonds3

About 1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene

1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene (PubChem CID 162674831) has the molecular formula C16H12N2 and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene.

Molecular Properties

Compound Name1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene
PubChem CID162674831
Molecular FormulaC16H12N2
Molecular Weight232.29 g/mol
Exact Mass232.10
IUPAC Name1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene
SMILES[C-]#[N+]c1ccc(CCc2cccc([N+]#[C-])c2)cc1
InChIInChI=1S/C16H12N2/c1-17-15-10-8-13(9-11-15)6-7-14-4-3-5-16(12-14)18-2/h3-5,8-12H,6-7H2
InChIKeyAVWRLECVADEPSH-UHFFFAOYSA-N
XLogP4.57
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 54.57
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-3-[2-(4-isocyanophenyl)ethyl]benzene?
The IUPAC name of 1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene (CID 162674831) is 1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene.
What is the SMILES notation for 1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene?
The canonical SMILES for 1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene is [C-]#[N+]c1ccc(CCc2cccc([N+]#[C-])c2)cc1.
What is the InChIKey of 1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene?
The InChIKey is AVWRLECVADEPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2/c1-17-15-10-8-13(9-11-15)6-7-14-4-3-5-16(12-14)18-2/h3-5,8-12H,6-7H2.
What are the key properties of 1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene?
1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene has a molecular weight of 232.29 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-3-[2-(4-isocyanophenyl)ethyl]benzene is sourced from PubChem (CID 162674831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).