(3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione

C11H12NO2+ — CID 138968623

IUPAC(3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione
SMILESC=[N+]1C(=O)C2(C)CC23C=CC(=O)C[C@@H]13
InChIInChI=1S/C11H12NO2/c1-10-6-11(10)4-3-7(13)5-8(11)12(2)9(10)14/h3-4,8H,2,5-6H2,1H3/q+1/t8-,10?,11?/m1/s1
InChIKeyGKPBAEFAZGGURR-MFAVDMRSSA-N
MW190.22 g/mol
LogP0.53
Rot. Bonds

About (3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione

(3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione (PubChem CID 138968623) has the molecular formula C11H12NO2+ and a molecular weight of 190.22 g/mol. Its IUPAC name is (3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione.

Molecular Properties

Compound Name(3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione
PubChem CID138968623
Molecular FormulaC11H12NO2+
Molecular Weight190.22 g/mol
Exact Mass190.09
IUPAC Name(3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione
SMILESC=[N+]1C(=O)C2(C)CC23C=CC(=O)C[C@@H]13
InChIInChI=1S/C11H12NO2/c1-10-6-11(10)4-3-7(13)5-8(11)12(2)9(10)14/h3-4,8H,2,5-6H2,1H3/q+1/t8-,10?,11?/m1/s1
InChIKeyGKPBAEFAZGGURR-MFAVDMRSSA-N
XLogP0.53
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl (1aS,3aR,7aS)-1a-methyl-5-oxo-1,2,3a,4-tetrahydrocyclopropa[c]indole-3-carboxylate
CID 53329381
(1R,2S,7R,11R)-2-ethyl-1-methyl-4-azatricyclo[5.3.2.04,11]dodec-9-ene-5,8-dione
CID 132486686
(1aR,3aS,7aR)-1a,3-dimethyl-3a,4-dihydro-1H-cyclopropa[c]indole-2,5-dione
CID 134957437
(1aS,3aS,7aS)-1a,3-dimethyl-3a,4-dihydro-1H-cyclopropa[c]indole-2,5-dione
CID 134964718
(3aR)-1a,3-dimethyl-3a,4-dihydro-1H-cyclopropa[c]indole-2,5-dione
CID 138969404
1a,3-dimethyl-6,7-dihydro-1H-cyclopropa[c]indole-2,5-dione
CID 138969405
(3aS)-1a,3-dimethyl-3a,4-dihydro-1H-cyclopropa[c]indole-2,5-dione
CID 138969643
(2S,6S,12S)-2,12-dimethyl-10-prop-2-enoyl-4-azatetracyclo[9.3.1.04,13.06,12]pentadeca-9,11(15)-dien-5-one
CID 146161979
(1aR,3aS,7aR)-1a,3-dimethyl-1,2,3a,4-tetrahydrocyclopropa[c]indol-5-one
CID 177626844

Frequently Asked Questions

What is the IUPAC name of (3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione?
The IUPAC name of (3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione (CID 138968623) is (3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione.
What is the SMILES notation for (3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione?
The canonical SMILES for (3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione is C=[N+]1C(=O)C2(C)CC23C=CC(=O)C[C@@H]13.
What is the InChIKey of (3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione?
The InChIKey is GKPBAEFAZGGURR-MFAVDMRSSA-N. The full InChI is InChI=1S/C11H12NO2/c1-10-6-11(10)4-3-7(13)5-8(11)12(2)9(10)14/h3-4,8H,2,5-6H2,1H3/q+1/t8-,10?,11?/m1/s1.
What are the key properties of (3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione?
(3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione has a molecular weight of 190.22 g/mol, XLogP of 0.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1a-methyl-3-methylidene-3a,4-dihydro-1H-cyclopropa[c]indol-3-ium-2,5-dione is sourced from PubChem (CID 138968623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).