2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione

C11H13NO2 — CID 163714871

IUPAC2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione
SMILESCN1C(=O)C2CC3CC=CC3C2C1=O
InChIInChI=1S/C11H13NO2/c1-12-10(13)8-5-6-3-2-4-7(6)9(8)11(12)14/h2,4,6-9H,3,5H2,1H3
InChIKeyKMLNRCPMMNBGEH-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.81
Rot. Bonds

About 2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione

2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione (PubChem CID 163714871) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione
PubChem CID163714871
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione
SMILESCN1C(=O)C2CC3CC=CC3C2C1=O
InChIInChI=1S/C11H13NO2/c1-12-10(13)8-5-6-3-2-4-7(6)9(8)11(12)14/h2,4,6-9H,3,5H2,1H3
InChIKeyKMLNRCPMMNBGEH-UHFFFAOYSA-N
XLogP0.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aR)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11030173
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(2R,6S)-4-methyl-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 101119628
(1S,2R,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 148604993
4-methylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 4534981
(2R,6S,8S,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione;(2S,6R,8R,10S)-4-methyl-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 160896047
ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane
CID 91005858
methyl-[2-(2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl)ethoxy]phosphinate
CID 20726578
(1R,5S,6S)-bicyclo[3.2.0]hept-3-en-6-ol
CID 11116009
N-[(3aS,4R,7aS)-2-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]-N-methylpent-2-ynamide
CID 101372966
5-methyl-3-propan-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 121205238

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione?
The IUPAC name of 2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione (CID 163714871) is 2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione.
What is the SMILES notation for 2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione?
The canonical SMILES for 2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione is CN1C(=O)C2CC3CC=CC3C2C1=O.
What is the InChIKey of 2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione?
The InChIKey is KMLNRCPMMNBGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-12-10(13)8-5-6-3-2-4-7(6)9(8)11(12)14/h2,4,6-9H,3,5H2,1H3.
What are the key properties of 2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione?
2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione has a molecular weight of 191.23 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3a,3b,6,6a,7,7a-hexahydropentaleno[1,2-c]pyrrole-1,3-dione is sourced from PubChem (CID 163714871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).