3-chloro-4-nitrobenzene-1,2-diol

C6H4ClNO4 — CID 68960315

IUPAC3-chloro-4-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(O)c(O)c1Cl
InChIInChI=1S/C6H4ClNO4/c7-5-3(8(11)12)1-2-4(9)6(5)10/h1-2,9-10H
InChIKeyJXWGTEYZADYBEY-UHFFFAOYSA-N
MW189.55 g/mol
LogP1.66
Rot. Bonds1

About 3-chloro-4-nitrobenzene-1,2-diol

3-chloro-4-nitrobenzene-1,2-diol (PubChem CID 68960315) has the molecular formula C6H4ClNO4 and a molecular weight of 189.55 g/mol. Its IUPAC name is 3-chloro-4-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name3-chloro-4-nitrobenzene-1,2-diol
PubChem CID68960315
Molecular FormulaC6H4ClNO4
Molecular Weight189.55 g/mol
Exact Mass188.98
IUPAC Name3-chloro-4-nitrobenzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(O)c(O)c1Cl
InChIInChI=1S/C6H4ClNO4/c7-5-3(8(11)12)1-2-4(9)6(5)10/h1-2,9-10H
InChIKeyJXWGTEYZADYBEY-UHFFFAOYSA-N
XLogP1.66
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.55
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-chloro-3-nitrophenol
CID 101332030
2-chloro-3-hydroxy-6-nitrobenzaldehyde
CID 13147354
2,6-dihydroxy-3-nitrobenzoic acid
CID 11171618
2,4-dinitrobenzene-1,3-diol;iron(2+)
CID 88924073
2-bromo-4-nitrobenzene-1,3-diol
CID 86810433
2-methyl-4-nitrobenzene-1,3-diol;hydrochloride
CID 174916227
2-chloro-3-nitro-6-sulfanylbenzoic acid
CID 142192680
chloro-[2-(chloromercurio)-3-hydroxy-6-nitrophenyl]mercury
CID 66988082
3-chloro-2-(chloromethyl)-6-nitrophenol
CID 154191043
5-nitronaphthalene-1,2-diol
CID 139880098
1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
CID 3116509
4-(2,3-dichlorophenyl)-2-nitrophenol
CID 53221696

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitrobenzene-1,2-diol?
The IUPAC name of 3-chloro-4-nitrobenzene-1,2-diol (CID 68960315) is 3-chloro-4-nitrobenzene-1,2-diol.
What is the SMILES notation for 3-chloro-4-nitrobenzene-1,2-diol?
The canonical SMILES for 3-chloro-4-nitrobenzene-1,2-diol is O=[N+]([O-])c1ccc(O)c(O)c1Cl.
What is the InChIKey of 3-chloro-4-nitrobenzene-1,2-diol?
The InChIKey is JXWGTEYZADYBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO4/c7-5-3(8(11)12)1-2-4(9)6(5)10/h1-2,9-10H.
What are the key properties of 3-chloro-4-nitrobenzene-1,2-diol?
3-chloro-4-nitrobenzene-1,2-diol has a molecular weight of 189.55 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitrobenzene-1,2-diol is sourced from PubChem (CID 68960315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).