2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole

C13H19N — CID 131198085

IUPAC2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole
SMILESCc1ccc(C)n1C1(C)CC=CCC1
InChIInChI=1S/C13H19N/c1-11-7-8-12(2)14(11)13(3)9-5-4-6-10-13/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyPCGKMOXSQCPNFU-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.56
Rot. Bonds1

About 2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole

2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole (PubChem CID 131198085) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole.

Molecular Properties

Compound Name2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole
PubChem CID131198085
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole
SMILESCc1ccc(C)n1C1(C)CC=CCC1
InChIInChI=1S/C13H19N/c1-11-7-8-12(2)14(11)13(3)9-5-4-6-10-13/h4-5,7-8H,6,9-10H2,1-3H3
InChIKeyPCGKMOXSQCPNFU-UHFFFAOYSA-N
XLogP3.56
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.56
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

N,N,1-trimethylcyclohex-3-en-1-amine
CID 151783099
4-chloro-4-methylcyclohexene
CID 14144779
ethane;spiro[3.5]non-7-ene
CID 144945784
spiro[4.6]undeca-2,8-diene
CID 123157263
1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]-2,5-dimethylpyrrole
CID 175362823
1-(2,5-dimethylpyrrol-1-yl)-2-methylcyclopropan-1-ol
CID 175039073
spiro[5.5]undeca-1,4,9-trien-3-one
CID 12641997
2-methyl-2-(1-methylcyclohex-3-en-1-yl)-1,3-dioxolane
CID 134993895
10,10-dimethylspiro[5.5]undec-3-ene
CID 141056322
(1E,4E)-7-ethyl-7-methylcyclonona-1,4-diene
CID 143371902
2-(6-methyl-2-pyridinyl)-2-azaspiro[5.5]undec-9-ene
CID 133483282
(1-methylcyclohex-3-en-1-yl) benzoate
CID 134859069

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole?
The IUPAC name of 2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole (CID 131198085) is 2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole.
What is the SMILES notation for 2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole?
The canonical SMILES for 2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole is Cc1ccc(C)n1C1(C)CC=CCC1.
What is the InChIKey of 2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole?
The InChIKey is PCGKMOXSQCPNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-11-7-8-12(2)14(11)13(3)9-5-4-6-10-13/h4-5,7-8H,6,9-10H2,1-3H3.
What are the key properties of 2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole?
2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole has a molecular weight of 189.30 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(1-methylcyclohex-3-en-1-yl)pyrrole is sourced from PubChem (CID 131198085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).