1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

C12H17NO — CID 121458013

IUPAC1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESCc1c2c(c(C)n1C)C(=O)CCCC2
InChIInChI=1S/C12H17NO/c1-8-10-6-4-5-7-11(14)12(10)9(2)13(8)3/h4-7H2,1-3H3
InChIKeyGSKOCDJFIBFRMF-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.55
Rot. Bonds

About 1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (PubChem CID 121458013) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
PubChem CID121458013
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESCc1c2c(c(C)n1C)C(=O)CCCC2
InChIInChI=1S/C12H17NO/c1-8-10-6-4-5-7-11(14)12(10)9(2)13(8)3/h4-7H2,1-3H3
InChIKeyGSKOCDJFIBFRMF-UHFFFAOYSA-N
XLogP2.55
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The IUPAC name of 1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (CID 121458013) is 1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.
What is the SMILES notation for 1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The canonical SMILES for 1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is Cc1c2c(c(C)n1C)C(=O)CCCC2.
What is the InChIKey of 1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The InChIKey is GSKOCDJFIBFRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-8-10-6-4-5-7-11(14)12(10)9(2)13(8)3/h4-7H2,1-3H3.
What are the key properties of 1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one has a molecular weight of 191.27 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 121458013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).