(1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile

C10H15N — CID 11899238

IUPAC(1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile
SMILESCC1=C[C@@H](C)[C@H](C#N)[C@H](C)C1
InChIInChI=1S/C10H15N/c1-7-4-8(2)10(6-11)9(3)5-7/h4,8-10H,5H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeyYUSPEOWVUKLLLZ-BBBLOLIVSA-N
MW149.24 g/mol
LogP2.75
Rot. Bonds

About (1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile

(1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile (PubChem CID 11899238) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is (1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile
PubChem CID11899238
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name(1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile
SMILESCC1=C[C@@H](C)[C@H](C#N)[C@H](C)C1
InChIInChI=1S/C10H15N/c1-7-4-8(2)10(6-11)9(3)5-7/h4,8-10H,5H2,1-3H3/t8-,9-,10+/m1/s1
InChIKeyYUSPEOWVUKLLLZ-BBBLOLIVSA-N
XLogP2.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,5-tetramethylcyclohexene
CID 12751050
(3S,4R,5R)-4-azido-1,3,5-trimethylcyclohexene
CID 58150819
(1S,2S,6S)-2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde
CID 7373245
N,N-dimethyl-1-[(1S,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 98157758
N,N-dimethyl-1-[(1R,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 40543075
trimethyl-[[(1R,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium
CID 11891418
N-methyl-1-[(1S,2R,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methanamine
CID 7302881
(3S)-1,3-dimethylcyclobutene
CID 58737300
4-methoxy-1,3-dimethylcyclopentene
CID 174381720
(3R,4S)-3-ethyl-1,4-dimethylcyclopentene
CID 163464724
2-[[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]amino]ethanol
CID 98284061
2-methylpropyl-[[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]methyl]azanium
CID 7380900

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile?
The IUPAC name of (1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile (CID 11899238) is (1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for (1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile?
The canonical SMILES for (1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile is CC1=C[C@@H](C)[C@H](C#N)[C@H](C)C1.
What is the InChIKey of (1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile?
The InChIKey is YUSPEOWVUKLLLZ-BBBLOLIVSA-N. The full InChI is InChI=1S/C10H15N/c1-7-4-8(2)10(6-11)9(3)5-7/h4,8-10H,5H2,1-3H3/t8-,9-,10+/m1/s1.
What are the key properties of (1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile?
(1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile has a molecular weight of 149.24 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R)-2,4,6-trimethylcyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 11899238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).