5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole

C12H17N — CID 59152633

IUPAC5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
SMILESCC1=CC(CC2=CCC=N2)CCC1
InChIInChI=1S/C12H17N/c1-10-4-2-5-11(8-10)9-12-6-3-7-13-12/h6-8,11H,2-5,9H2,1H3
InChIKeyBZXKHILFJPEZRL-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.48
Rot. Bonds2

About 5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole

5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole (PubChem CID 59152633) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole.

Molecular Properties

Compound Name5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
PubChem CID59152633
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
SMILESCC1=CC(CC2=CCC=N2)CCC1
InChIInChI=1S/C12H17N/c1-10-4-2-5-11(8-10)9-12-6-3-7-13-12/h6-8,11H,2-5,9H2,1H3
InChIKeyBZXKHILFJPEZRL-UHFFFAOYSA-N
XLogP3.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.48
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

5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 102519273
3,4,5,5a,6,7-Hexahydrocyclopenta[b]azepine
CID 129873648
(2R)-5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 155937170
2-Butyl-3,5-dipropyl-2,3-dihydropyridine
CID 85526511
N-(cyclohexen-1-yl)-2-methylpropan-1-imine
CID 53736477
3,5-Dimethyl-6-octyl-3,4-dihydropyridine
CID 54387990
5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole
CID 58164963
5-(3-methylbutyl)-3H-pyrrole
CID 58324839
5-spiro[5.5]undecan-3-yl-3H-pyrrole
CID 58525396
1-[(1S)-1-cyclohexylethyl]-5-methyl-3H-pyrrol-1-ium
CID 59065389
5-(cyclohex-2-en-1-ylmethyl)-3H-pyrrole
CID 59152616
5-[(4-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152617

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole?
The IUPAC name of 5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole (CID 59152633) is 5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole.
What is the SMILES notation for 5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole?
The canonical SMILES for 5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole is CC1=CC(CC2=CCC=N2)CCC1.
What is the InChIKey of 5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole?
The InChIKey is BZXKHILFJPEZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-10-4-2-5-11(8-10)9-12-6-3-7-13-12/h6-8,11H,2-5,9H2,1H3.
What are the key properties of 5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole?
5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole has a molecular weight of 175.27 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole is sourced from PubChem (CID 59152633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).