butanenitrile;ethane;prop-1-ene

C9H19N — CID 142204135

IUPACbutanenitrile;ethane;prop-1-ene
SMILESC=CC.CC.CCCC#N
InChIInChI=1S/C4H7N.C3H6.C2H6/c1-2-3-4-5;1-3-2;1-2/h2-3H2,1H3;3H,1H2,2H3;1-2H3
InChIKeyKSFGYMMPNHWKIR-UHFFFAOYSA-N
MW141.26 g/mol
LogP3.53
Rot. Bonds1

About butanenitrile;ethane;prop-1-ene

butanenitrile;ethane;prop-1-ene (PubChem CID 142204135) has the molecular formula C9H19N and a molecular weight of 141.26 g/mol. Its IUPAC name is butanenitrile;ethane;prop-1-ene.

Molecular Properties

Compound Namebutanenitrile;ethane;prop-1-ene
PubChem CID142204135
Molecular FormulaC9H19N
Molecular Weight141.26 g/mol
Exact Mass141.15
IUPAC Namebutanenitrile;ethane;prop-1-ene
SMILESC=CC.CC.CCCC#N
InChIInChI=1S/C4H7N.C3H6.C2H6/c1-2-3-4-5;1-3-2;1-2/h2-3H2,1H3;3H,1H2,2H3;1-2H3
InChIKeyKSFGYMMPNHWKIR-UHFFFAOYSA-N
XLogP3.53
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.26
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 butanenitrile;ethane;prop-1-ene?
The IUPAC name of butanenitrile;ethane;prop-1-ene (CID 142204135) is butanenitrile;ethane;prop-1-ene.
What is the SMILES notation for butanenitrile;ethane;prop-1-ene?
The canonical SMILES for butanenitrile;ethane;prop-1-ene is C=CC.CC.CCCC#N.
What is the InChIKey of butanenitrile;ethane;prop-1-ene?
The InChIKey is KSFGYMMPNHWKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N.C3H6.C2H6/c1-2-3-4-5;1-3-2;1-2/h2-3H2,1H3;3H,1H2,2H3;1-2H3.
What are the key properties of butanenitrile;ethane;prop-1-ene?
butanenitrile;ethane;prop-1-ene has a molecular weight of 141.26 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butanenitrile;ethane;prop-1-ene is sourced from PubChem (CID 142204135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).