(2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile

C9H12N2O — CID 91346039

IUPAC(2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile
SMILES[C-]#[N+]C[C@H]1C[C@@H](C)[C@H](O)C1C#N
InChIInChI=1S/C9H12N2O/c1-6-3-7(5-11-2)8(4-10)9(6)12/h6-9,12H,3,5H2,1H3/t6-,7-,8?,9+/m1/s1
InChIKeyKNVZJQZTQANOAK-MWBBWYEJSA-N
MW164.21 g/mol
LogP1.06
Rot. Bonds1

About (2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile

(2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile (PubChem CID 91346039) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is (2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name(2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile
PubChem CID91346039
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name(2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile
SMILES[C-]#[N+]C[C@H]1C[C@@H](C)[C@H](O)C1C#N
InChIInChI=1S/C9H12N2O/c1-6-3-7(5-11-2)8(4-10)9(6)12/h6-9,12H,3,5H2,1H3/t6-,7-,8?,9+/m1/s1
InChIKeyKNVZJQZTQANOAK-MWBBWYEJSA-N
XLogP1.06
TPSA48.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 89082502
(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 159801457
2-methyl-4-propylcyclobutan-1-ol
CID 91553284
3,5-diethylcyclopentane-1,2-dicarbonitrile
CID 170203759
2-cyanoacetic acid;2,4,6-trimethylcyclohexan-1-ol
CID 91509042
cis-(1S,2S)-2-methylcyclopropane-1-carbonitrile
CID 58392287
(1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile
CID 11899238
(1S,2R,3R,5R)-3-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-5-methylcyclopentane-1,2-diol
CID 129128312
cis-(1S,2R)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 86313713
cis-(1R,2S)-2-(hydroxymethyl)cyclopropane-1-carbonitrile
CID 10964419
(1R,2S,3S,4S,5R,6S,7R,8R)-5,6-dihydroxytricyclo[5.1.0.02,4]octane-3,8-dicarbonitrile
CID 129322020
3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile
CID 3519416

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile?
The IUPAC name of (2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile (CID 91346039) is (2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for (2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile?
The canonical SMILES for (2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile is [C-]#[N+]C[C@H]1C[C@@H](C)[C@H](O)C1C#N.
What is the InChIKey of (2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile?
The InChIKey is KNVZJQZTQANOAK-MWBBWYEJSA-N. The full InChI is InChI=1S/C9H12N2O/c1-6-3-7(5-11-2)8(4-10)9(6)12/h6-9,12H,3,5H2,1H3/t6-,7-,8?,9+/m1/s1.
What are the key properties of (2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile?
(2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile has a molecular weight of 164.21 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2-hydroxy-5-(isocyanomethyl)-3-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 91346039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).