2-cyclopropylbut-2-enenitrile

C7H9N — CID 140650154

IUPAC2-cyclopropylbut-2-enenitrile
SMILESCC=C(C#N)C1CC1
InChIInChI=1S/C7H9N/c1-2-6(5-8)7-3-4-7/h2,7H,3-4H2,1H3
InChIKeyJNXXSZMHPDNMNG-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.87
Rot. Bonds1

About 2-cyclopropylbut-2-enenitrile

2-cyclopropylbut-2-enenitrile (PubChem CID 140650154) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 2-cyclopropylbut-2-enenitrile.

Molecular Properties

Compound Name2-cyclopropylbut-2-enenitrile
PubChem CID140650154
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name2-cyclopropylbut-2-enenitrile
SMILESCC=C(C#N)C1CC1
InChIInChI=1S/C7H9N/c1-2-6(5-8)7-3-4-7/h2,7H,3-4H2,1H3
InChIKeyJNXXSZMHPDNMNG-UHFFFAOYSA-N
XLogP1.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(dicyclohexylamino)but-2-enenitrile
CID 67454073
CID 87111347
CID 87111347
trans-(1R,2S)-2-[(Z)-prop-1-enyl]cyclobutane-1-carbonitrile
CID 101207318
3-amino-3-cyclopropyl-2-methanimidoylprop-2-enenitrile
CID 160626722
sodium 2,2-dicyano-1-(cyclopropanecarbonylamino)ethenethiolate
CID 135050931
ethane;(E)-2-methylbut-2-enenitrile
CID 143019003
(Z)-2-iodobut-2-enenitrile
CID 10845441
2-[cyclobutyl(methoxy)methylidene]propanedinitrile
CID 22308698
cyclohexane-1,4-dicarboxylic acid;prop-1-ene
CID 70631081
[(3Z)-2-methylpenta-1,3-dien-3-yl]cyclopropane
CID 143871656
2-(cyclopropanecarbonyl)-3-methylhex-2-enenitrile
CID 123291315
ethyl 3,3-dicyano-2-cyclopropylprop-2-enoate
CID 118561717

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylbut-2-enenitrile?
The IUPAC name of 2-cyclopropylbut-2-enenitrile (CID 140650154) is 2-cyclopropylbut-2-enenitrile.
What is the SMILES notation for 2-cyclopropylbut-2-enenitrile?
The canonical SMILES for 2-cyclopropylbut-2-enenitrile is CC=C(C#N)C1CC1.
What is the InChIKey of 2-cyclopropylbut-2-enenitrile?
The InChIKey is JNXXSZMHPDNMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-2-6(5-8)7-3-4-7/h2,7H,3-4H2,1H3.
What are the key properties of 2-cyclopropylbut-2-enenitrile?
2-cyclopropylbut-2-enenitrile has a molecular weight of 107.16 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylbut-2-enenitrile is sourced from PubChem (CID 140650154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).