2-chloro-1,3-dinitrobenzene

C6H3ClN2O4 — CID 11814

IUPAC2-chloro-1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C6H3ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H
InChIKeyBPPMIQPXQVIZNJ-UHFFFAOYSA-N
MW202.55 g/mol
LogP2.16
Rot. Bonds2

About 2-chloro-1,3-dinitrobenzene

2-chloro-1,3-dinitrobenzene (PubChem CID 11814) has the molecular formula C6H3ClN2O4 and a molecular weight of 202.55 g/mol. Its IUPAC name is 2-chloro-1,3-dinitrobenzene.

Molecular Properties

Compound Name2-chloro-1,3-dinitrobenzene
PubChem CID11814
Molecular FormulaC6H3ClN2O4
Molecular Weight202.55 g/mol
Exact Mass201.98
IUPAC Name2-chloro-1,3-dinitrobenzene
SMILESO=[N+]([O-])c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C6H3ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H
InChIKeyBPPMIQPXQVIZNJ-UHFFFAOYSA-N
XLogP2.16
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.55
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-1,3-dinitrobenzene with MolForge

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

Launch Full Analysis

Related Compounds

1-Chloro-4-nitrobenzene
CID 7474
1-Chloro-2,4-Dinitrobenzene
CID 6
1-Chloro-2-nitrobenzene
CID 6945
1,3-Dinitrobenzene
CID 7452
2-Chloro-4-nitroaniline
CID 8492
Picryl Chloride
CID 6953
Dinitrofluorobenzene
CID 6264
1-Chloro-3-nitrobenzene
CID 8489
4-Chloro-3-nitroaniline
CID 12477
1,3,5-Trinitrobenzene
CID 7434
2,3-Dichloronitrobenzene
CID 18555
2,5-Dichloronitrobenzene
CID 6977

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-dinitrobenzene?
The IUPAC name of 2-chloro-1,3-dinitrobenzene (CID 11814) is 2-chloro-1,3-dinitrobenzene.
What is the SMILES notation for 2-chloro-1,3-dinitrobenzene?
The canonical SMILES for 2-chloro-1,3-dinitrobenzene is O=[N+]([O-])c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-1,3-dinitrobenzene?
The InChIKey is BPPMIQPXQVIZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O4/c7-6-4(8(10)11)2-1-3-5(6)9(12)13/h1-3H.
What are the key properties of 2-chloro-1,3-dinitrobenzene?
2-chloro-1,3-dinitrobenzene has a molecular weight of 202.55 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-dinitrobenzene is sourced from PubChem (CID 11814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).