2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile

C9H14N2O2 — CID 54425664

IUPAC2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile
SMILESCNCCC(=O)C1(C#N)CCCO1
InChIInChI=1S/C9H14N2O2/c1-11-5-3-8(12)9(7-10)4-2-6-13-9/h11H,2-6H2,1H3
InChIKeyWDWVXRDTLOICRB-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.24
Rot. Bonds4

About 2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile

2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile (PubChem CID 54425664) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile.

Molecular Properties

Compound Name2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile
PubChem CID54425664
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile
SMILESCNCCC(=O)C1(C#N)CCCO1
InChIInChI=1S/C9H14N2O2/c1-11-5-3-8(12)9(7-10)4-2-6-13-9/h11H,2-6H2,1H3
InChIKeyWDWVXRDTLOICRB-UHFFFAOYSA-N
XLogP0.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetylcyclohexane-1-carbonitrile
CID 18340732
2-[3-(methylamino)propyl]oxolane-2-carboxamide
CID 141124171
methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate
CID 60584075
1-cyano-N,N-diethylcyclohexane-1-carboxamide
CID 61459029
1-cyano-N-(1-ethylcyclobutyl)cyclohexane-1-carboxamide
CID 113488783
1-(1-cyanocycloheptyl)-3-propylurea
CID 61124420
N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide
CID 60968545
N,N-diethyl-1-[4-(methylamino)butanoylamino]cyclohexane-1-carboxamide
CID 119743937
1-cyano-N-(2-methylsulfanylethyl)cyclohexane-1-carboxamide
CID 61461120
N-(1-cyanocyclooctyl)hexanamide
CID 54904747
methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate
CID 95453797
1-cyano-N-(3-ethylpentan-3-yl)cyclohexane-1-carboxamide
CID 65043719

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile?
The IUPAC name of 2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile (CID 54425664) is 2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile.
What is the SMILES notation for 2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile?
The canonical SMILES for 2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile is CNCCC(=O)C1(C#N)CCCO1.
What is the InChIKey of 2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile?
The InChIKey is WDWVXRDTLOICRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-11-5-3-8(12)9(7-10)4-2-6-13-9/h11H,2-6H2,1H3.
What are the key properties of 2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile?
2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile has a molecular weight of 182.22 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)propanoyl]oxolane-2-carbonitrile is sourced from PubChem (CID 54425664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).