2-[(4-isocyanophenyl)methyl]propanedinitrile

C11H7N3 — CID 21015776

IUPAC2-[(4-isocyanophenyl)methyl]propanedinitrile
SMILES[C-]#[N+]c1ccc(CC(C#N)C#N)cc1
InChIInChI=1S/C11H7N3/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-5,10H,6H2
InChIKeyQMRHBXJBKGGQPB-UHFFFAOYSA-N
MW181.20 g/mol
LogP2.44
Rot. Bonds2

About 2-[(4-isocyanophenyl)methyl]propanedinitrile

2-[(4-isocyanophenyl)methyl]propanedinitrile (PubChem CID 21015776) has the molecular formula C11H7N3 and a molecular weight of 181.20 g/mol. Its IUPAC name is 2-[(4-isocyanophenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(4-isocyanophenyl)methyl]propanedinitrile
PubChem CID21015776
Molecular FormulaC11H7N3
Molecular Weight181.20 g/mol
Exact Mass181.06
IUPAC Name2-[(4-isocyanophenyl)methyl]propanedinitrile
SMILES[C-]#[N+]c1ccc(CC(C#N)C#N)cc1
InChIInChI=1S/C11H7N3/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-5,10H,6H2
InChIKeyQMRHBXJBKGGQPB-UHFFFAOYSA-N
XLogP2.44
TPSA51.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(4-isocyanophenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(4-isocyanophenyl)methyl]propanedinitrile (CID 21015776) is 2-[(4-isocyanophenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(4-isocyanophenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(4-isocyanophenyl)methyl]propanedinitrile is [C-]#[N+]c1ccc(CC(C#N)C#N)cc1.
What is the InChIKey of 2-[(4-isocyanophenyl)methyl]propanedinitrile?
The InChIKey is QMRHBXJBKGGQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3/c1-14-11-4-2-9(3-5-11)6-10(7-12)8-13/h2-5,10H,6H2.
What are the key properties of 2-[(4-isocyanophenyl)methyl]propanedinitrile?
2-[(4-isocyanophenyl)methyl]propanedinitrile has a molecular weight of 181.20 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-isocyanophenyl)methyl]propanedinitrile is sourced from PubChem (CID 21015776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).