1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one

C14H23NO — CID 162755703

IUPAC1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one
SMILESCC1=CC=CCC1.CCC(=O)C1CCNC1
InChIInChI=1S/C7H13NO.C7H10/c1-2-7(9)6-3-4-8-5-6;1-7-5-3-2-4-6-7/h6,8H,2-5H2,1H3;2-3,5H,4,6H2,1H3
InChIKeyFIKFFBKEHDIBOZ-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.86
Rot. Bonds2

About 1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one

1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one (PubChem CID 162755703) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one
PubChem CID162755703
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one
SMILESCC1=CC=CCC1.CCC(=O)C1CCNC1
InChIInChI=1S/C7H13NO.C7H10/c1-2-7(9)6-3-4-8-5-6;1-7-5-3-2-4-6-7/h6,8H,2-5H2,1H3;2-3,5H,4,6H2,1H3
InChIKeyFIKFFBKEHDIBOZ-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3Z,5E)-5-fluoro-2-methylidene-1-piperidin-4-ylhepta-3,5-dien-1-one
CID 143923274
(5E)-5-ethylidene-2,3,4a,7a-tetrahydro-1H-cyclopenta[b]pyridin-4-one
CID 164671295
(6E)-3-ethyl-1-(ethylamino)-6-(1-fluoroethylidene)undeca-7,8,10-trien-4-one
CID 142816315
(E)-1-piperidin-4-ylpent-3-en-1-one
CID 20735217
2,3,5,6a-tetrahydro-1H-cyclopenta[c]pyrrol-6-one
CID 67206346
1,2,3,3a,5,6-Hexahydroisoindol-4-one
CID 67714184
1-[(6Z)-4-methyl-6-pyrrolidin-2-ylidenecyclohexa-2,4-dien-1-yl]ethanone
CID 70572792
3-(dimethylamino)-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one
CID 70591226
3-(methylamino)-1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one
CID 70591500
1-(6-methyl-2,3,6,7-tetrahydro-1H-indol-7-yl)-3-(propylamino)propan-1-one
CID 70591820
3-(dimethylamino)-1-(2,3,6,7-tetrahydro-1H-indol-7-yl)propan-1-one
CID 70594756
4-cyclohexa-1,5-dien-1-yl-N-methylpyrrolidine-3-carboxamide
CID 90989458

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one?
The IUPAC name of 1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one (CID 162755703) is 1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one.
What is the SMILES notation for 1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one?
The canonical SMILES for 1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one is CC1=CC=CCC1.CCC(=O)C1CCNC1.
What is the InChIKey of 1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one?
The InChIKey is FIKFFBKEHDIBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C7H10/c1-2-7(9)6-3-4-8-5-6;1-7-5-3-2-4-6-7/h6,8H,2-5H2,1H3;2-3,5H,4,6H2,1H3.
What are the key properties of 1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one?
1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one has a molecular weight of 221.34 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-1,3-diene;1-pyrrolidin-3-ylpropan-1-one is sourced from PubChem (CID 162755703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).