4-chloro-3,6-dinitroquinoline

C9H4ClN3O4 — CID 71758461

IUPAC4-chloro-3,6-dinitroquinoline
SMILESO=[N+]([O-])c1ccc2ncc([N+](=O)[O-])c(Cl)c2c1
InChIInChI=1S/C9H4ClN3O4/c10-9-6-3-5(12(14)15)1-2-7(6)11-4-8(9)13(16)17/h1-4H
InChIKeyFINUNTLDSIYMAY-UHFFFAOYSA-N
MW253.60 g/mol
LogP2.70
Rot. Bonds2

About 4-chloro-3,6-dinitroquinoline

4-chloro-3,6-dinitroquinoline (PubChem CID 71758461) has the molecular formula C9H4ClN3O4 and a molecular weight of 253.60 g/mol. Its IUPAC name is 4-chloro-3,6-dinitroquinoline.

Molecular Properties

Compound Name4-chloro-3,6-dinitroquinoline
PubChem CID71758461
Molecular FormulaC9H4ClN3O4
Molecular Weight253.60 g/mol
Exact Mass252.99
IUPAC Name4-chloro-3,6-dinitroquinoline
SMILESO=[N+]([O-])c1ccc2ncc([N+](=O)[O-])c(Cl)c2c1
InChIInChI=1S/C9H4ClN3O4/c10-9-6-3-5(12(14)15)1-2-7(6)11-4-8(9)13(16)17/h1-4H
InChIKeyFINUNTLDSIYMAY-UHFFFAOYSA-N
XLogP2.70
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.60
LogP ≤ 52.70
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 4-chloro-3,6-dinitroquinoline 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 4-chloro-3,6-dinitroquinoline?
The IUPAC name of 4-chloro-3,6-dinitroquinoline (CID 71758461) is 4-chloro-3,6-dinitroquinoline.
What is the SMILES notation for 4-chloro-3,6-dinitroquinoline?
The canonical SMILES for 4-chloro-3,6-dinitroquinoline is O=[N+]([O-])c1ccc2ncc([N+](=O)[O-])c(Cl)c2c1.
What is the InChIKey of 4-chloro-3,6-dinitroquinoline?
The InChIKey is FINUNTLDSIYMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClN3O4/c10-9-6-3-5(12(14)15)1-2-7(6)11-4-8(9)13(16)17/h1-4H.
What are the key properties of 4-chloro-3,6-dinitroquinoline?
4-chloro-3,6-dinitroquinoline has a molecular weight of 253.60 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,6-dinitroquinoline is sourced from PubChem (CID 71758461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).