(4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone

C12H17NO — CID 89023964

IUPAC(4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone
SMILESCC1C=CC(C(=O)N2CCCC2)=CC1
InChIInChI=1S/C12H17NO/c1-10-4-6-11(7-5-10)12(14)13-8-2-3-9-13/h4,6-7,10H,2-3,5,8-9H2,1H3
InChIKeyKCZHOSMIIRNQIS-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.13
Rot. Bonds1

About (4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone

(4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone (PubChem CID 89023964) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone
PubChem CID89023964
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone
SMILESCC1C=CC(C(=O)N2CCCC2)=CC1
InChIInChI=1S/C12H17NO/c1-10-4-6-11(7-5-10)12(14)13-8-2-3-9-13/h4,6-7,10H,2-3,5,8-9H2,1H3
InChIKeyKCZHOSMIIRNQIS-UHFFFAOYSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Sarmentine
CID 6440616
(2E,4Z-Decadienoyl)pyrrolidine
CID 46935132
1-[(2E,4E,6E)-2,4,6-dodecatrienoyl]pyrrolidine
CID 50994143
1-Pyrrolidin-1-yldeca-2,4-dien-1-one
CID 157276
(2E,4E)-5,9-dimethyl-1-pyrrolidin-1-yldeca-2,4,8-trien-1-one
CID 44561466
1-methyl-2,3-dihydro-1H-indolizin-5-one
CID 102163881
1-fluoro-6-methyl-8-propan-2-yl-2,3-dihydro-1H-indolizin-5-one
CID 126608819
1-Fluoro-1,6-dimethyl-8-propan-2-yl-2,3-dihydroindolizin-5-one
CID 126608823
N-(2-fluoroethyl)-N-methyl-5-propan-2-ylcyclohepta-1,4,6-triene-1-carboxamide
CID 142308885
(2E,4E)-N-(2-fluoroethyl)-N,5,6-trimethyl-2-prop-2-enylhepta-2,4-dienamide
CID 142308954
(3,3-Difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone
CID 144885707
1-(fluoromethyl)-6-methyl-2,3-dihydro-1H-indolizin-5-one
CID 145172225

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone (CID 89023964) is (4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone is CC1C=CC(C(=O)N2CCCC2)=CC1.
What is the InChIKey of (4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone?
The InChIKey is KCZHOSMIIRNQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-10-4-6-11(7-5-10)12(14)13-8-2-3-9-13/h4,6-7,10H,2-3,5,8-9H2,1H3.
What are the key properties of (4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone?
(4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone has a molecular weight of 191.27 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexa-1,5-dien-1-yl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 89023964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).