1,9-dimethyl-3-nitropyrido[3,4-b]indole

C13H11N3O2 — CID 135060305

IUPAC1,9-dimethyl-3-nitropyrido[3,4-b]indole
SMILESCc1nc([N+](=O)[O-])cc2c3ccccc3n(C)c12
InChIInChI=1S/C13H11N3O2/c1-8-13-10(7-12(14-8)16(17)18)9-5-3-4-6-11(9)15(13)2/h3-7H,1-2H3
InChIKeyUKZUOPZAXCAXQV-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.94
Rot. Bonds1

About 1,9-dimethyl-3-nitropyrido[3,4-b]indole

1,9-dimethyl-3-nitropyrido[3,4-b]indole (PubChem CID 135060305) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1,9-dimethyl-3-nitropyrido[3,4-b]indole.

Molecular Properties

Compound Name1,9-dimethyl-3-nitropyrido[3,4-b]indole
PubChem CID135060305
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name1,9-dimethyl-3-nitropyrido[3,4-b]indole
SMILESCc1nc([N+](=O)[O-])cc2c3ccccc3n(C)c12
InChIInChI=1S/C13H11N3O2/c1-8-13-10(7-12(14-8)16(17)18)9-5-3-4-6-11(9)15(13)2/h3-7H,1-2H3
InChIKeyUKZUOPZAXCAXQV-UHFFFAOYSA-N
XLogP2.94
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.94
H-Bond Donors ≤ 50
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'}

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Related Compounds

1,9-dimethylpyrido[3,4-b]indol-3-amine
CID 115027398
sodium 1,9-dimethylpyrido[3,4-b]indole-3-carboxylate
CID 23663807
5,11-dimethylbenzo[a]carbazole
CID 58410472
1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole
CID 175065484
5,7-dimethylindolo[2,3-b]carbazole-6-carboxylic acid
CID 22025405
4-bromo-2-nitroquinoline
CID 150997000
2-(1,2-dimethylindol-3-yl)-6-nitro-1H-benzimidazole
CID 110538288
11-methyl-5-pyridin-2-ylbenzo[a]carbazole
CID 58410525
ethane;bis(9-methylcarbazole)
CID 159710949
1,9-dimethyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
CID 175352623
1,9-dimethyl-3-[(Z)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]pyrido[3,4-b]indole iodide
CID 175114391
1-(2-cyclobutyl-5-nitrophenyl)-9-methylpyrido[3,4-b]indole
CID 144630754

Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-3-nitropyrido[3,4-b]indole?
The IUPAC name of 1,9-dimethyl-3-nitropyrido[3,4-b]indole (CID 135060305) is 1,9-dimethyl-3-nitropyrido[3,4-b]indole.
What is the SMILES notation for 1,9-dimethyl-3-nitropyrido[3,4-b]indole?
The canonical SMILES for 1,9-dimethyl-3-nitropyrido[3,4-b]indole is Cc1nc([N+](=O)[O-])cc2c3ccccc3n(C)c12.
What is the InChIKey of 1,9-dimethyl-3-nitropyrido[3,4-b]indole?
The InChIKey is UKZUOPZAXCAXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-8-13-10(7-12(14-8)16(17)18)9-5-3-4-6-11(9)15(13)2/h3-7H,1-2H3.
What are the key properties of 1,9-dimethyl-3-nitropyrido[3,4-b]indole?
1,9-dimethyl-3-nitropyrido[3,4-b]indole has a molecular weight of 241.25 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-3-nitropyrido[3,4-b]indole is sourced from PubChem (CID 135060305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).