cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile

C12H17NO3 — CID 11241553

IUPACcis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile
SMILESC[C@@H]1CCC(C#N)C(=O)[C@@]1(C)C1OCCO1
InChIInChI=1S/C12H17NO3/c1-8-3-4-9(7-13)10(14)12(8,2)11-15-5-6-16-11/h8-9,11H,3-6H2,1-2H3/t8-,9?,12+/m1/s1
InChIKeyKUWQIKGDTVQSOQ-JGJVNGFWSA-N
MW223.27 g/mol
LogP1.50
Rot. Bonds1

About cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile

cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile (PubChem CID 11241553) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Namecis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile
PubChem CID11241553
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namecis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile
SMILESC[C@@H]1CCC(C#N)C(=O)[C@@]1(C)C1OCCO1
InChIInChI=1S/C12H17NO3/c1-8-3-4-9(7-13)10(14)12(8,2)11-15-5-6-16-11/h8-9,11H,3-6H2,1-2H3/t8-,9?,12+/m1/s1
InChIKeyKUWQIKGDTVQSOQ-JGJVNGFWSA-N
XLogP1.50
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile?
The IUPAC name of cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile (CID 11241553) is cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile?
The canonical SMILES for cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile is C[C@@H]1CCC(C#N)C(=O)[C@@]1(C)C1OCCO1.
What is the InChIKey of cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile?
The InChIKey is KUWQIKGDTVQSOQ-JGJVNGFWSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-3-4-9(7-13)10(14)12(8,2)11-15-5-6-16-11/h8-9,11H,3-6H2,1-2H3/t8-,9?,12+/m1/s1.
What are the key properties of cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile?
cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile has a molecular weight of 223.27 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4R)-3-(1,3-dioxolan-2-yl)-3,4-dimethyl-2-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 11241553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).