trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile

C14H19NO — CID 102173340

IUPACtrans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile
SMILESCC(C)(C)C(=O)C#C[C@]1(C)CC[C@@]1(C)C#N
InChIInChI=1S/C14H19NO/c1-12(2,3)11(16)6-7-13(4)8-9-14(13,5)10-15/h8-9H2,1-5H3/t13-,14+/m1/s1
InChIKeyMZJNLDTVSJLDCL-KGLIPLIRSA-N
MW217.31 g/mol
LogP2.93
Rot. Bonds

About trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile

trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile (PubChem CID 102173340) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile
PubChem CID102173340
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Nametrans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile
SMILESCC(C)(C)C(=O)C#C[C@]1(C)CC[C@@]1(C)C#N
InChIInChI=1S/C14H19NO/c1-12(2,3)11(16)6-7-13(4)8-9-14(13,5)10-15/h8-9H2,1-5H3/t13-,14+/m1/s1
InChIKeyMZJNLDTVSJLDCL-KGLIPLIRSA-N
XLogP2.93
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-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

Related Compounds

1-[(1S,2S)-1,2-dimethyl-2-prop-1-en-2-ylcyclobutyl]-4,4-dimethylpent-1-yn-3-one
CID 102173343
6-hydroxy-2,2-dimethylhex-4-yn-3-one
CID 118328438
4-tert-butyl-1-cyanocyclohexane-1-carboxylic acid
CID 79131613
N-(1-cyanocyclopentyl)-2,2-dimethylpropanamide
CID 60704873
2-hydroxy-1,2-dimethylcyclohexane-1-carbonitrile
CID 12537000
N-(1-cyanocyclooctyl)-2,2-dimethylpropanamide
CID 60968681
N-(1-cyanocyclopropyl)-2,2-dimethylpropanamide
CID 90305562
1-(3,3-dimethylbutanoyl)cyclopropane-1-carbonitrile
CID 169042054
1-acetylcyclohexane-1-carbonitrile
CID 18340732
1-cyano-N-(2,2-dimethylcyclopropyl)cyclopentane-1-carboxamide
CID 55031136
4,4-dimethyl-1-trimethylsilylpent-1-yn-3-one
CID 12529654
(4-cyano-4-hydroxycyclohexyl) 2,2-dimethylpropanoate
CID 102379544

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile?
The IUPAC name of trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile (CID 102173340) is trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile.
What is the SMILES notation for trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile?
The canonical SMILES for trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile is CC(C)(C)C(=O)C#C[C@]1(C)CC[C@@]1(C)C#N.
What is the InChIKey of trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile?
The InChIKey is MZJNLDTVSJLDCL-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H19NO/c1-12(2,3)11(16)6-7-13(4)8-9-14(13,5)10-15/h8-9H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile?
trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile has a molecular weight of 217.31 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-(4,4-dimethyl-3-oxopent-1-ynyl)-1,2-dimethylcyclobutane-1-carbonitrile is sourced from PubChem (CID 102173340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).