(2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile

C9H13N — CID 98172997

IUPAC(2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile
SMILESC[C@H]1CCCC/C1=C\C#N
InChIInChI=1S/C9H13N/c1-8-4-2-3-5-9(8)6-7-10/h6,8H,2-5H2,1H3/b9-6+/t8-/m0/s1
InChIKeyCKXFDXISILXMDA-CYXIBPNKSA-N
MW135.21 g/mol
LogP2.65
Rot. Bonds

About (2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile

(2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile (PubChem CID 98172997) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is (2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile
PubChem CID98172997
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name(2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile
SMILESC[C@H]1CCCC/C1=C\C#N
InChIInChI=1S/C9H13N/c1-8-4-2-3-5-9(8)6-7-10/h6,8H,2-5H2,1H3/b9-6+/t8-/m0/s1
InChIKeyCKXFDXISILXMDA-CYXIBPNKSA-N
XLogP2.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1E,2S)-1-ethylidene-2-methylcyclohexane
CID 148695286
2-(2-ethylcyclopentylidene)acetonitrile
CID 104865537
(2E)-2-(2-fluorocyclopentylidene)acetonitrile
CID 170905108
1-methyl-2-(2-methylpropylidene)cycloheptane
CID 134902820
2-(2-methylsulfonylcyclopentylidene)acetonitrile
CID 77058485
(2E)-2-[(2S)-2-methylcyclohexylidene]acetic acid
CID 12956886
(1E)-1-(3-chloropropylidene)-2-methylcyclohexane
CID 131357173
1-methyl-2-[(2-methylcyclohexylidene)methylidene]cyclohexane
CID 57098775
hydron;(2E)-2-(2-methylcyclopentylidene)ethanimine
CID 102271864
3-[(1R,2Z)-2-(methoxymethylidene)cyclohexyl]propanenitrile
CID 10352267
[4-(cyanomethylidene)-3-methylpiperidin-1-yl] 2,2-dimethylpropanoate
CID 174764464
1-methyl-2,3-dimethylidenecycloheptane
CID 20744103

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile?
The IUPAC name of (2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile (CID 98172997) is (2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile?
The canonical SMILES for (2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile is C[C@H]1CCCC/C1=C\C#N.
What is the InChIKey of (2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile?
The InChIKey is CKXFDXISILXMDA-CYXIBPNKSA-N. The full InChI is InChI=1S/C9H13N/c1-8-4-2-3-5-9(8)6-7-10/h6,8H,2-5H2,1H3/b9-6+/t8-/m0/s1.
What are the key properties of (2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile?
(2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile has a molecular weight of 135.21 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2S)-2-methylcyclohexylidene]acetonitrile is sourced from PubChem (CID 98172997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).