2-prop-2-enylidenehexanenitrile

C9H13N — CID 88965787

IUPAC2-prop-2-enylidenehexanenitrile
SMILESC=CC=C(C#N)CCCC
InChIInChI=1S/C9H13N/c1-3-5-7-9(8-10)6-4-2/h4,6H,2-3,5,7H2,1H3
InChIKeyQSGIYERMRZIJKL-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.81
Rot. Bonds4

About 2-prop-2-enylidenehexanenitrile

2-prop-2-enylidenehexanenitrile (PubChem CID 88965787) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2-prop-2-enylidenehexanenitrile.

Molecular Properties

Compound Name2-prop-2-enylidenehexanenitrile
PubChem CID88965787
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2-prop-2-enylidenehexanenitrile
SMILESC=CC=C(C#N)CCCC
InChIInChI=1S/C9H13N/c1-3-5-7-9(8-10)6-4-2/h4,6H,2-3,5,7H2,1H3
InChIKeyQSGIYERMRZIJKL-UHFFFAOYSA-N
XLogP2.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methylidenehexanenitrile;prop-2-enenitrile
CID 159125539
4-methylnona-1,3-diene
CID 71327710
ethane;(3Z)-4-[(Z)-prop-1-enyl]octa-1,3-diene
CID 142022123
(2E)-2-(furan-3-ylmethylidene)hexanenitrile
CID 170857466
4-methyldeca-1,3-diene-5,6-dione
CID 91542412
N-[(2Z)-penta-2,4-dien-2-yl]pentanamide
CID 134525821
[[(3E,5Z)-5-prop-2-enylidenenona-1,3-dien-4-yl]amino]methanol
CID 143594991
(2E)-2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 144768753
2-but-1-en-2-ylpenta-2,4-dienenitrile
CID 123756126
(2E)-2-(aminomethylidene)pentanenitrile
CID 12751988
(Z,2Z)-2-butan-2-ylidene-4-methyloct-3-enenitrile
CID 138643821
2-ethylsulfonylpenta-2,4-dienenitrile
CID 57251396

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylidenehexanenitrile?
The IUPAC name of 2-prop-2-enylidenehexanenitrile (CID 88965787) is 2-prop-2-enylidenehexanenitrile.
What is the SMILES notation for 2-prop-2-enylidenehexanenitrile?
The canonical SMILES for 2-prop-2-enylidenehexanenitrile is C=CC=C(C#N)CCCC.
What is the InChIKey of 2-prop-2-enylidenehexanenitrile?
The InChIKey is QSGIYERMRZIJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-3-5-7-9(8-10)6-4-2/h4,6H,2-3,5,7H2,1H3.
What are the key properties of 2-prop-2-enylidenehexanenitrile?
2-prop-2-enylidenehexanenitrile has a molecular weight of 135.21 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylidenehexanenitrile is sourced from PubChem (CID 88965787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).