4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol

C13H16NO2+ — CID 27552272

IUPAC4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol
SMILESCOc1cccc(O)c2c(C)[n+](C)c(C)c1-2
InChIInChI=1S/C13H15NO2/c1-8-12-10(15)6-5-7-11(16-4)13(12)9(2)14(8)3/h5-7H,1-4H3/p+1
InChIKeyNNDJOLZOKXFLEA-UHFFFAOYSA-O
MW218.28 g/mol
LogP1.95
Rot. Bonds1

About 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol

4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol (PubChem CID 27552272) has the molecular formula C13H16NO2+ and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol.

Molecular Properties

Compound Name4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol
PubChem CID27552272
Molecular FormulaC13H16NO2+
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol
SMILESCOc1cccc(O)c2c(C)[n+](C)c(C)c1-2
InChIInChI=1S/C13H15NO2/c1-8-12-10(15)6-5-7-11(16-4)13(12)9(2)14(8)3/h5-7H,1-4H3/p+1
InChIKeyNNDJOLZOKXFLEA-UHFFFAOYSA-O
XLogP1.95
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(4-methoxyphenyl)-1,3-dimethylcyclohepta[c]pyrrol-2-ium-8-ol
CID 6984913
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CID 122691974
4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol
CID 6995790
4-(2,6-dimethoxyphenyl)-3-methylphenol
CID 116811421
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CID 161298518
2-(2-fluorophenyl)benzene-1,3-diol;2-(2-fluorophenyl)-1,3-dimethoxybenzene
CID 159382015
azane;2-methoxyphenol
CID 172717837
3-methoxy-2-phosphanylphenol
CID 163752640
2-(2-methoxy-6-methylphenyl)-4-methylphenol
CID 165349659
2-methoxyphenol;molecular bromine
CID 141484212
methanethiol;2-methoxyphenol
CID 141484211
formonitrile;2-methoxyphenol
CID 161059546

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol?
The IUPAC name of 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol (CID 27552272) is 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol.
What is the SMILES notation for 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol?
The canonical SMILES for 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol is COc1cccc(O)c2c(C)[n+](C)c(C)c1-2.
What is the InChIKey of 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol?
The InChIKey is NNDJOLZOKXFLEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15NO2/c1-8-12-10(15)6-5-7-11(16-4)13(12)9(2)14(8)3/h5-7H,1-4H3/p+1.
What are the key properties of 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol?
4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol has a molecular weight of 218.28 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol is sourced from PubChem (CID 27552272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).