(1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile

C13H20N2O — CID 130285748

IUPAC(1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile
SMILESCC1(C)CN(C(=O)C2CCC[C@H](C#N)C2)C1
InChIInChI=1S/C13H20N2O/c1-13(2)8-15(9-13)12(16)11-5-3-4-10(6-11)7-14/h10-11H,3-6,8-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyRQBRALHLOXNAFE-VUWPPUDQSA-N
MW220.32 g/mol
LogP2.18
Rot. Bonds1

About (1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile

(1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile (PubChem CID 130285748) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name(1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile
PubChem CID130285748
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile
SMILESCC1(C)CN(C(=O)C2CCC[C@H](C#N)C2)C1
InChIInChI=1S/C13H20N2O/c1-13(2)8-15(9-13)12(16)11-5-3-4-10(6-11)7-14/h10-11H,3-6,8-9H2,1-2H3/t10-,11?/m0/s1
InChIKeyRQBRALHLOXNAFE-VUWPPUDQSA-N
XLogP2.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile?
The IUPAC name of (1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile (CID 130285748) is (1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for (1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile?
The canonical SMILES for (1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile is CC1(C)CN(C(=O)C2CCC[C@H](C#N)C2)C1.
What is the InChIKey of (1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile?
The InChIKey is RQBRALHLOXNAFE-VUWPPUDQSA-N. The full InChI is InChI=1S/C13H20N2O/c1-13(2)8-15(9-13)12(16)11-5-3-4-10(6-11)7-14/h10-11H,3-6,8-9H2,1-2H3/t10-,11?/m0/s1.
What are the key properties of (1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile?
(1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile has a molecular weight of 220.32 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-(3,3-dimethylazetidine-1-carbonyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 130285748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).