1-methyl-8-nitro-9H-pyrido[3,4-b]indole

C12H9N3O2 — CID 15541344

IUPAC1-methyl-8-nitro-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1c([N+](=O)[O-])cccc12
InChIInChI=1S/C12H9N3O2/c1-7-11-9(5-6-13-7)8-3-2-4-10(15(16)17)12(8)14-11/h2-6,14H,1H3
InChIKeyVTCFRLVPCJMFDM-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.93
Rot. Bonds1

About 1-methyl-8-nitro-9H-pyrido[3,4-b]indole

1-methyl-8-nitro-9H-pyrido[3,4-b]indole (PubChem CID 15541344) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-methyl-8-nitro-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-methyl-8-nitro-9H-pyrido[3,4-b]indole
PubChem CID15541344
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name1-methyl-8-nitro-9H-pyrido[3,4-b]indole
SMILESCc1nccc2c1[nH]c1c([N+](=O)[O-])cccc12
InChIInChI=1S/C12H9N3O2/c1-7-11-9(5-6-13-7)8-3-2-4-10(15(16)17)12(8)14-11/h2-6,14H,1H3
InChIKeyVTCFRLVPCJMFDM-UHFFFAOYSA-N
XLogP2.93
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.93
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-nitro-9H-pyrido[3,4-b]indole?
The IUPAC name of 1-methyl-8-nitro-9H-pyrido[3,4-b]indole (CID 15541344) is 1-methyl-8-nitro-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-methyl-8-nitro-9H-pyrido[3,4-b]indole?
The canonical SMILES for 1-methyl-8-nitro-9H-pyrido[3,4-b]indole is Cc1nccc2c1[nH]c1c([N+](=O)[O-])cccc12.
What is the InChIKey of 1-methyl-8-nitro-9H-pyrido[3,4-b]indole?
The InChIKey is VTCFRLVPCJMFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-7-11-9(5-6-13-7)8-3-2-4-10(15(16)17)12(8)14-11/h2-6,14H,1H3.
What are the key properties of 1-methyl-8-nitro-9H-pyrido[3,4-b]indole?
1-methyl-8-nitro-9H-pyrido[3,4-b]indole has a molecular weight of 227.22 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-nitro-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 15541344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).