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

C11H7N3O2 — CID 4713455

IUPAC3-nitro-9H-pyrido[3,4-b]indole
SMILESO=[N+]([O-])c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C11H7N3O2/c15-14(16)11-5-8-7-3-1-2-4-9(7)13-10(8)6-12-11/h1-6,13H
InChIKeyXQNOYQREYCKAIN-UHFFFAOYSA-N
MW213.20 g/mol
LogP2.62
Rot. Bonds1

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

3-nitro-9H-pyrido[3,4-b]indole (PubChem CID 4713455) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 3-nitro-9H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-nitro-9H-pyrido[3,4-b]indole
PubChem CID4713455
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name3-nitro-9H-pyrido[3,4-b]indole
SMILESO=[N+]([O-])c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C11H7N3O2/c15-14(16)11-5-8-7-3-1-2-4-9(7)13-10(8)6-12-11/h1-6,13H
InChIKeyXQNOYQREYCKAIN-UHFFFAOYSA-N
XLogP2.62
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 52.62
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 3-nitro-9H-pyrido[3,4-b]indole?
The IUPAC name of 3-nitro-9H-pyrido[3,4-b]indole (CID 4713455) is 3-nitro-9H-pyrido[3,4-b]indole.
What is the SMILES notation for 3-nitro-9H-pyrido[3,4-b]indole?
The canonical SMILES for 3-nitro-9H-pyrido[3,4-b]indole is O=[N+]([O-])c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of 3-nitro-9H-pyrido[3,4-b]indole?
The InChIKey is XQNOYQREYCKAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c15-14(16)11-5-8-7-3-1-2-4-9(7)13-10(8)6-12-11/h1-6,13H.
What are the key properties of 3-nitro-9H-pyrido[3,4-b]indole?
3-nitro-9H-pyrido[3,4-b]indole has a molecular weight of 213.20 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-9H-pyrido[3,4-b]indole is sourced from PubChem (CID 4713455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).