3-nitro-4-quinolin-8-yloxybenzonitrile

C16H9N3O3 — CID 761846

IUPAC3-nitro-4-quinolin-8-yloxybenzonitrile
SMILESN#Cc1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIInChI=1S/C16H9N3O3/c17-10-11-6-7-14(13(9-11)19(20)21)22-15-5-1-3-12-4-2-8-18-16(12)15/h1-9H
InChIKeyIELPBVPVEHVXNY-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.81
Rot. Bonds3

About 3-nitro-4-quinolin-8-yloxybenzonitrile

3-nitro-4-quinolin-8-yloxybenzonitrile (PubChem CID 761846) has the molecular formula C16H9N3O3 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-nitro-4-quinolin-8-yloxybenzonitrile.

Molecular Properties

Compound Name3-nitro-4-quinolin-8-yloxybenzonitrile
PubChem CID761846
Molecular FormulaC16H9N3O3
Molecular Weight291.27 g/mol
Exact Mass291.06
IUPAC Name3-nitro-4-quinolin-8-yloxybenzonitrile
SMILESN#Cc1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1
InChIInChI=1S/C16H9N3O3/c17-10-11-6-7-14(13(9-11)19(20)21)22-15-5-1-3-12-4-2-8-18-16(12)15/h1-9H
InChIKeyIELPBVPVEHVXNY-UHFFFAOYSA-N
XLogP3.81
TPSA89.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-nitro-4-quinolin-8-yloxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-quinolin-8-yloxybenzonitrile?
The IUPAC name of 3-nitro-4-quinolin-8-yloxybenzonitrile (CID 761846) is 3-nitro-4-quinolin-8-yloxybenzonitrile.
What is the SMILES notation for 3-nitro-4-quinolin-8-yloxybenzonitrile?
The canonical SMILES for 3-nitro-4-quinolin-8-yloxybenzonitrile is N#Cc1ccc(Oc2cccc3cccnc23)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-quinolin-8-yloxybenzonitrile?
The InChIKey is IELPBVPVEHVXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3O3/c17-10-11-6-7-14(13(9-11)19(20)21)22-15-5-1-3-12-4-2-8-18-16(12)15/h1-9H.
What are the key properties of 3-nitro-4-quinolin-8-yloxybenzonitrile?
3-nitro-4-quinolin-8-yloxybenzonitrile has a molecular weight of 291.27 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-quinolin-8-yloxybenzonitrile is sourced from PubChem (CID 761846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).