(2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile

C11H14N2O — CID 129321196

IUPAC(2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile
SMILESCC[C@@H]1C(CO)=C(C)CC1(C#N)C#N
InChIInChI=1S/C11H14N2O/c1-3-10-9(5-14)8(2)4-11(10,6-12)7-13/h10,14H,3-5H2,1-2H3/t10-/m1/s1
InChIKeyHHYINNHJWLXNLH-SNVBAGLBSA-N
MW190.25 g/mol
LogP1.76
Rot. Bonds2

About (2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile

(2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile (PubChem CID 129321196) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is (2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile
PubChem CID129321196
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name(2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile
SMILESCC[C@@H]1C(CO)=C(C)CC1(C#N)C#N
InChIInChI=1S/C11H14N2O/c1-3-10-9(5-14)8(2)4-11(10,6-12)7-13/h10,14H,3-5H2,1-2H3/t10-/m1/s1
InChIKeyHHYINNHJWLXNLH-SNVBAGLBSA-N
XLogP1.76
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7aR)-3,6,6-trimethyl-4-oxo-2,5,7,7a-tetrahydroindene-1,1-dicarbonitrile
CID 135004904
4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 79137420
cis-(1S,2S)-1-amino-2-ethylcyclopropane-1-carbonitrile
CID 11768533
(1R,2R)-4,5-dimethyl-1,2-bis(trifluoromethyl)cyclohex-4-ene-1,2-dicarbonitrile
CID 7203615
diethyl 2-[4-(4-bromophenyl)-3,3-dicyanocyclopentylidene]propanedioate
CID 177397861
4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile
CID 79137460
3-ethyl-1-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]cyclopentane-1-carbonitrile
CID 104772068
ethyl 4-(4-bromophenyl)-5,5-dicyanocyclohexene-1-carboxylate
CID 101441131
2-ethyl-1-methyl-3-phenylpyrrolidine-3-carbonitrile
CID 154345951
3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130907
ethyl 1-cyano-3-ethylcyclobutane-1-carboxylate
CID 79560172
3-ethyl-1-[hydroxy(pyridin-4-yl)methyl]cyclopentane-1-carbonitrile
CID 79137293

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile?
The IUPAC name of (2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile (CID 129321196) is (2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile.
What is the SMILES notation for (2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile?
The canonical SMILES for (2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile is CC[C@@H]1C(CO)=C(C)CC1(C#N)C#N.
What is the InChIKey of (2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile?
The InChIKey is HHYINNHJWLXNLH-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14N2O/c1-3-10-9(5-14)8(2)4-11(10,6-12)7-13/h10,14H,3-5H2,1-2H3/t10-/m1/s1.
What are the key properties of (2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile?
(2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-3-(hydroxymethyl)-4-methylcyclopent-3-ene-1,1-dicarbonitrile is sourced from PubChem (CID 129321196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).