1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one

C11H13NO — CID 143618185

IUPAC1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one
SMILESCC1C=CC2=C(C=C1)N(C)C(=O)C2
InChIInChI=1S/C11H13NO/c1-8-3-5-9-7-11(13)12(2)10(9)6-4-8/h3-6,8H,7H2,1-2H3
InChIKeyHDYWSIJKXOTSPP-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.86
Rot. Bonds

About 1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one

1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one (PubChem CID 143618185) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one.

Molecular Properties

Compound Name1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one
PubChem CID143618185
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one
SMILESCC1C=CC2=C(C=C1)N(C)C(=O)C2
InChIInChI=1S/C11H13NO/c1-8-3-5-9-7-11(13)12(2)10(9)6-4-8/h3-6,8H,7H2,1-2H3
InChIKeyHDYWSIJKXOTSPP-UHFFFAOYSA-N
XLogP1.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 20763159
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CID 23198699
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CID 89468908

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one?
The IUPAC name of 1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one (CID 143618185) is 1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one.
What is the SMILES notation for 1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one?
The canonical SMILES for 1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one is CC1C=CC2=C(C=C1)N(C)C(=O)C2.
What is the InChIKey of 1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one?
The InChIKey is HDYWSIJKXOTSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8-3-5-9-7-11(13)12(2)10(9)6-4-8/h3-6,8H,7H2,1-2H3.
What are the key properties of 1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one?
1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one has a molecular weight of 175.23 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-3,6-dihydrocyclohepta[b]pyrrol-2-one is sourced from PubChem (CID 143618185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).