5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium

C13H17N2O3+ — CID 22600713

IUPAC5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium
SMILESCOc1cc2c(cc1[N+](=O)[O-])[N+](C)=C(C)C2(C)C
InChIInChI=1S/C13H17N2O3/c1-8-13(2,3)9-6-12(18-5)11(15(16)17)7-10(9)14(8)4/h6-7H,1-5H3/q+1
InChIKeyNPWLZUUHCCVLQS-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.63
Rot. Bonds2

About 5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium

5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium (PubChem CID 22600713) has the molecular formula C13H17N2O3+ and a molecular weight of 249.29 g/mol. Its IUPAC name is 5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium.

Molecular Properties

Compound Name5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium
PubChem CID22600713
Molecular FormulaC13H17N2O3+
Molecular Weight249.29 g/mol
Exact Mass249.12
IUPAC Name5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium
SMILESCOc1cc2c(cc1[N+](=O)[O-])[N+](C)=C(C)C2(C)C
InChIInChI=1S/C13H17N2O3/c1-8-13(2,3)9-6-12(18-5)11(15(16)17)7-10(9)14(8)4/h6-7H,1-5H3/q+1
InChIKeyNPWLZUUHCCVLQS-UHFFFAOYSA-N
XLogP2.63
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,2,3,3-tetramethyl-6-nitroindol-1-ium
CID 32641137
5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene]
CID 141498547
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline
CID 164568695
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
4-(5-methoxy-2-methyl-4-nitrophenyl)-1-methylpyridin-1-ium
CID 169278267
7-methoxy-4,4-dimethyl-6-nitro-2,3-dihydro-1H-naphthalene
CID 10263473
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
2-(5-methoxy-2-methyl-4-nitrophenyl)propan-2-amine
CID 122629328
1-ethenyl-2,5-dimethoxy-4-nitrobenzene
CID 54152856

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium?
The IUPAC name of 5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium (CID 22600713) is 5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium.
What is the SMILES notation for 5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium?
The canonical SMILES for 5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium is COc1cc2c(cc1[N+](=O)[O-])[N+](C)=C(C)C2(C)C.
What is the InChIKey of 5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium?
The InChIKey is NPWLZUUHCCVLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2O3/c1-8-13(2,3)9-6-12(18-5)11(15(16)17)7-10(9)14(8)4/h6-7H,1-5H3/q+1.
What are the key properties of 5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium?
5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium has a molecular weight of 249.29 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium is sourced from PubChem (CID 22600713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).