2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one

C6H5ClN2O3 — CID 70459800

IUPAC2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one
SMILESNC1=CC([N+](=O)[O-])=CC(Cl)C1=O
InChIInChI=1S/C6H5ClN2O3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,4H,8H2
InChIKeyQUAIGNBEBFHYJF-UHFFFAOYSA-N
MW188.57 g/mol
LogP0.18
Rot. Bonds1

About 2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one

2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one (PubChem CID 70459800) has the molecular formula C6H5ClN2O3 and a molecular weight of 188.57 g/mol. Its IUPAC name is 2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one
PubChem CID70459800
Molecular FormulaC6H5ClN2O3
Molecular Weight188.57 g/mol
Exact Mass188.00
IUPAC Name2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one
SMILESNC1=CC([N+](=O)[O-])=CC(Cl)C1=O
InChIInChI=1S/C6H5ClN2O3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,4H,8H2
InChIKeyQUAIGNBEBFHYJF-UHFFFAOYSA-N
XLogP0.18
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.57
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one 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 2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one?
The IUPAC name of 2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one (CID 70459800) is 2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one is NC1=CC([N+](=O)[O-])=CC(Cl)C1=O.
What is the InChIKey of 2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one?
The InChIKey is QUAIGNBEBFHYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,4H,8H2.
What are the key properties of 2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one?
2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one has a molecular weight of 188.57 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70459800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).