4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol

C18H17N2O4+ — CID 6995790

IUPAC4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol
SMILESCOc1cccc(O)c2c(C)[n+](-c3cccc([N+](=O)[O-])c3)c(C)c1-2
InChIInChI=1S/C18H16N2O4/c1-11-17-15(21)8-5-9-16(24-3)18(17)12(2)19(11)13-6-4-7-14(10-13)20(22)23/h4-10H,1-3H3/p+1
InChIKeyQSTBYOVTDDNRQS-UHFFFAOYSA-O
MW325.34 g/mol
LogP3.31
Rot. Bonds3

About 4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol

4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol (PubChem CID 6995790) has the molecular formula C18H17N2O4+ and a molecular weight of 325.34 g/mol. Its IUPAC name is 4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol.

Molecular Properties

Compound Name4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol
PubChem CID6995790
Molecular FormulaC18H17N2O4+
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Name4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol
SMILESCOc1cccc(O)c2c(C)[n+](-c3cccc([N+](=O)[O-])c3)c(C)c1-2
InChIInChI=1S/C18H16N2O4/c1-11-17-15(21)8-5-9-16(24-3)18(17)12(2)19(11)13-6-4-7-14(10-13)20(22)23/h4-10H,1-3H3/p+1
InChIKeyQSTBYOVTDDNRQS-UHFFFAOYSA-O
XLogP3.31
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-1,2,3-trimethylcyclohepta[c]pyrrol-2-ium-8-ol
CID 27552272
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CID 173253076
ethane;2-methoxy-4-nitrophenol
CID 91188946
3-methoxy-4-(3-nitrophenyl)phenol
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dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
2-methoxy-4-nitrophenol;phosphoric acid
CID 174688966
1,3-dinitrobenzene;3-methoxyphenol
CID 174564755
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
6,7-dimethoxy-3-methyl-2-(3-nitrophenyl)-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride
CID 11397441
1-(2-methoxyethynyl)-3-nitrobenzene
CID 68825288
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol?
The IUPAC name of 4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol (CID 6995790) is 4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol.
What is the SMILES notation for 4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol?
The canonical SMILES for 4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol is COc1cccc(O)c2c(C)[n+](-c3cccc([N+](=O)[O-])c3)c(C)c1-2.
What is the InChIKey of 4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol?
The InChIKey is QSTBYOVTDDNRQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N2O4/c1-11-17-15(21)8-5-9-16(24-3)18(17)12(2)19(11)13-6-4-7-14(10-13)20(22)23/h4-10H,1-3H3/p+1.
What are the key properties of 4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol?
4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol has a molecular weight of 325.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,3-dimethyl-2-(3-nitrophenyl)cyclohepta[c]pyrrol-2-ium-8-ol is sourced from PubChem (CID 6995790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).