3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile

C9H10N2 — CID 22077447

IUPAC3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile
SMILESN#CCC/N=C1/C=CC=CC1
InChIInChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5H,4,6,8H2/b11-9-
InChIKeyZHZJXFKWALGWOF-LUAWRHEFSA-N
MW146.19 g/mol
LogP1.86
Rot. Bonds2

About 3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile

3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile (PubChem CID 22077447) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile.

Molecular Properties

Compound Name3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile
PubChem CID22077447
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile
SMILESN#CCC/N=C1/C=CC=CC1
InChIInChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5H,4,6,8H2/b11-9-
InChIKeyZHZJXFKWALGWOF-LUAWRHEFSA-N
XLogP1.86
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile?
The IUPAC name of 3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile (CID 22077447) is 3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile.
What is the SMILES notation for 3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile?
The canonical SMILES for 3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile is N#CCC/N=C1/C=CC=CC1.
What is the InChIKey of 3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile?
The InChIKey is ZHZJXFKWALGWOF-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5H,4,6,8H2/b11-9-.
What are the key properties of 3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile?
3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile has a molecular weight of 146.19 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-2,4-dien-1-ylideneamino)propanenitrile is sourced from PubChem (CID 22077447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).