2-chloro-3-nitrodibenzo-p-dioxin

C12H6ClNO4 — CID 13308338

IUPAC2-chloro-3-nitrodibenzo-p-dioxin
SMILESO=[N+]([O-])c1cc2c(cc1Cl)Oc1ccccc1O2
InChIInChI=1S/C12H6ClNO4/c13-7-5-11-12(6-8(7)14(15)16)18-10-4-2-1-3-9(10)17-11/h1-6H
InChIKeyIZQZPQPBVCNKOO-UHFFFAOYSA-N
MW263.64 g/mol
LogP4.15
Rot. Bonds1

About 2-chloro-3-nitrodibenzo-p-dioxin

2-chloro-3-nitrodibenzo-p-dioxin (PubChem CID 13308338) has the molecular formula C12H6ClNO4 and a molecular weight of 263.64 g/mol. Its IUPAC name is 2-chloro-3-nitrodibenzo-p-dioxin.

Molecular Properties

Compound Name2-chloro-3-nitrodibenzo-p-dioxin
PubChem CID13308338
Molecular FormulaC12H6ClNO4
Molecular Weight263.64 g/mol
Exact Mass263.00
IUPAC Name2-chloro-3-nitrodibenzo-p-dioxin
SMILESO=[N+]([O-])c1cc2c(cc1Cl)Oc1ccccc1O2
InChIInChI=1S/C12H6ClNO4/c13-7-5-11-12(6-8(7)14(15)16)18-10-4-2-1-3-9(10)17-11/h1-6H
InChIKeyIZQZPQPBVCNKOO-UHFFFAOYSA-N
XLogP4.15
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.64
LogP ≤ 54.15
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-3-nitrodibenzo-p-dioxin 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

3-chloro-1-nitrodibenzo-p-dioxin
CID 840340
7,8-dinitro-[1,4]benzodioxino[3,2-b]pyridine
CID 10107435
2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin
CID 144942949
5-chloro-2,4-dinitro-N-phenylaniline
CID 22749530
1-chloro-2-nitrobenzene;methanol
CID 157371441
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
1,2-dichloro-4-nitronaphthalene
CID 154116604
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
CID 104667854
2-amino-5-chloro-4-nitrobenzaldehyde
CID 11344681
4-chloro-7-nitro-2-benzofuran-1,3-dione
CID 118197522
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217
1-chloro-2-nitrobenzene;1-nitro-2-(2-nitrophenyl)benzene
CID 159796978

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitrodibenzo-p-dioxin?
The IUPAC name of 2-chloro-3-nitrodibenzo-p-dioxin (CID 13308338) is 2-chloro-3-nitrodibenzo-p-dioxin.
What is the SMILES notation for 2-chloro-3-nitrodibenzo-p-dioxin?
The canonical SMILES for 2-chloro-3-nitrodibenzo-p-dioxin is O=[N+]([O-])c1cc2c(cc1Cl)Oc1ccccc1O2.
What is the InChIKey of 2-chloro-3-nitrodibenzo-p-dioxin?
The InChIKey is IZQZPQPBVCNKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO4/c13-7-5-11-12(6-8(7)14(15)16)18-10-4-2-1-3-9(10)17-11/h1-6H.
What are the key properties of 2-chloro-3-nitrodibenzo-p-dioxin?
2-chloro-3-nitrodibenzo-p-dioxin has a molecular weight of 263.64 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitrodibenzo-p-dioxin is sourced from PubChem (CID 13308338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).