3-chloro-1-nitrodibenzo-p-dioxin

C12H6ClNO4 — CID 840340

IUPAC3-chloro-1-nitrodibenzo-p-dioxin
SMILESO=[N+]([O-])c1cc(Cl)cc2c1Oc1ccccc1O2
InChIInChI=1S/C12H6ClNO4/c13-7-5-8(14(15)16)12-11(6-7)17-9-3-1-2-4-10(9)18-12/h1-6H
InChIKeyKJZUUAXPMPWOAF-UHFFFAOYSA-N
MW263.64 g/mol
LogP4.15
Rot. Bonds1

About 3-chloro-1-nitrodibenzo-p-dioxin

3-chloro-1-nitrodibenzo-p-dioxin (PubChem CID 840340) has the molecular formula C12H6ClNO4 and a molecular weight of 263.64 g/mol. Its IUPAC name is 3-chloro-1-nitrodibenzo-p-dioxin.

Molecular Properties

Compound Name3-chloro-1-nitrodibenzo-p-dioxin
PubChem CID840340
Molecular FormulaC12H6ClNO4
Molecular Weight263.64 g/mol
Exact Mass263.00
IUPAC Name3-chloro-1-nitrodibenzo-p-dioxin
SMILESO=[N+]([O-])c1cc(Cl)cc2c1Oc1ccccc1O2
InChIInChI=1S/C12H6ClNO4/c13-7-5-8(14(15)16)12-11(6-7)17-9-3-1-2-4-10(9)18-12/h1-6H
InChIKeyKJZUUAXPMPWOAF-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'}

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Related Compounds

2-chloro-3-nitrodibenzo-p-dioxin
CID 13308338
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 174816441
3,7-dichloro-10-methyl-1-nitrophenoxazine
CID 12569078
7-methyl-1,3-dinitrodibenzo-p-dioxin
CID 134912899
4-chloro-2,6-dinitrophenolate
CID 36690453
CID 177400193
CID 177400193
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433
2-(5-methyl-2-nitrophenyl)dibenzo-p-dioxin
CID 144942949
6-chloro-8-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 68742525
6-chloro-8-nitro-2,3-dihydrochromen-4-one
CID 130038992
5-chloro-2-methyl-7-nitro-1-benzofuran
CID 70200690

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-nitrodibenzo-p-dioxin?
The IUPAC name of 3-chloro-1-nitrodibenzo-p-dioxin (CID 840340) is 3-chloro-1-nitrodibenzo-p-dioxin.
What is the SMILES notation for 3-chloro-1-nitrodibenzo-p-dioxin?
The canonical SMILES for 3-chloro-1-nitrodibenzo-p-dioxin is O=[N+]([O-])c1cc(Cl)cc2c1Oc1ccccc1O2.
What is the InChIKey of 3-chloro-1-nitrodibenzo-p-dioxin?
The InChIKey is KJZUUAXPMPWOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO4/c13-7-5-8(14(15)16)12-11(6-7)17-9-3-1-2-4-10(9)18-12/h1-6H.
What are the key properties of 3-chloro-1-nitrodibenzo-p-dioxin?
3-chloro-1-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 3-chloro-1-nitrodibenzo-p-dioxin is sourced from PubChem (CID 840340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).