3-(prop-2-enylamino)butanenitrile

C7H12N2 — CID 14093034

IUPAC3-(prop-2-enylamino)butanenitrile
SMILESC=CCNC(C)CC#N
InChIInChI=1S/C7H12N2/c1-3-6-9-7(2)4-5-8/h3,7,9H,1,4,6H2,2H3
InChIKeyCKGSMUDJUXDIJI-UHFFFAOYSA-N
MW124.19 g/mol
LogP1.06
Rot. Bonds4

About 3-(prop-2-enylamino)butanenitrile

3-(prop-2-enylamino)butanenitrile (PubChem CID 14093034) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 3-(prop-2-enylamino)butanenitrile.

Molecular Properties

Compound Name3-(prop-2-enylamino)butanenitrile
PubChem CID14093034
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name3-(prop-2-enylamino)butanenitrile
SMILESC=CCNC(C)CC#N
InChIInChI=1S/C7H12N2/c1-3-6-9-7(2)4-5-8/h3,7,9H,1,4,6H2,2H3
InChIKeyCKGSMUDJUXDIJI-UHFFFAOYSA-N
XLogP1.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enylamino)butanenitrile?
The IUPAC name of 3-(prop-2-enylamino)butanenitrile (CID 14093034) is 3-(prop-2-enylamino)butanenitrile.
What is the SMILES notation for 3-(prop-2-enylamino)butanenitrile?
The canonical SMILES for 3-(prop-2-enylamino)butanenitrile is C=CCNC(C)CC#N.
What is the InChIKey of 3-(prop-2-enylamino)butanenitrile?
The InChIKey is CKGSMUDJUXDIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2/c1-3-6-9-7(2)4-5-8/h3,7,9H,1,4,6H2,2H3.
What are the key properties of 3-(prop-2-enylamino)butanenitrile?
3-(prop-2-enylamino)butanenitrile has a molecular weight of 124.19 g/mol, XLogP of 1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enylamino)butanenitrile is sourced from PubChem (CID 14093034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).