2-butylidenepropanedinitrile

C7H8N2 — CID 13146982

IUPAC2-butylidenepropanedinitrile
SMILESCCCC=C(C#N)C#N
InChIInChI=1S/C7H8N2/c1-2-3-4-7(5-8)6-9/h4H,2-3H2,1H3
InChIKeyHBFBWIDDAKEXAX-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.76
Rot. Bonds2

About 2-butylidenepropanedinitrile

2-butylidenepropanedinitrile (PubChem CID 13146982) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 2-butylidenepropanedinitrile.

Molecular Properties

Compound Name2-butylidenepropanedinitrile
PubChem CID13146982
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name2-butylidenepropanedinitrile
SMILESCCCC=C(C#N)C#N
InChIInChI=1S/C7H8N2/c1-2-3-4-7(5-8)6-9/h4H,2-3H2,1H3
InChIKeyHBFBWIDDAKEXAX-UHFFFAOYSA-N
XLogP1.76
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-2-Methyl-2-pentenenitrile
CID 5352201
2-Pentenenitrile, 2-methyl-, (2Z)-
CID 5352199
2-Propylidenemalononitrile
CID 180511
2-Ethylbut-2-enenitrile
CID 53755012
(Z)-2-ethylhex-2-enenitrile
CID 117853578
(E)-2-ethylpent-2-enenitrile
CID 5358335
2-(1-Methylpropylidene)malononitrile
CID 535478
Propanedinitrile, (2-methylpropylidene)-
CID 535850
Malononitrile, neopentylidene-
CID 564299
2,6-Dimethylhepta-1,5-diene-1,1-dicarbonitrile
CID 318245
Hex-4-ene-5-carbonitrile
CID 524767
2-(1-Methyl-butylidene)-malononitrile
CID 3519593

Frequently Asked Questions

What is the IUPAC name of 2-butylidenepropanedinitrile?
The IUPAC name of 2-butylidenepropanedinitrile (CID 13146982) is 2-butylidenepropanedinitrile.
What is the SMILES notation for 2-butylidenepropanedinitrile?
The canonical SMILES for 2-butylidenepropanedinitrile is CCCC=C(C#N)C#N.
What is the InChIKey of 2-butylidenepropanedinitrile?
The InChIKey is HBFBWIDDAKEXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-2-3-4-7(5-8)6-9/h4H,2-3H2,1H3.
What are the key properties of 2-butylidenepropanedinitrile?
2-butylidenepropanedinitrile has a molecular weight of 120.15 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylidenepropanedinitrile is sourced from PubChem (CID 13146982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).