2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol

C12H7ClN2O6 — CID 174463803

IUPAC2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol
SMILESO=[N+]([O-])c1cc(-c2ccc(O)c(Cl)c2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H7ClN2O6/c13-11-10(16)2-1-9(12(11)17)6-3-7(14(18)19)5-8(4-6)15(20)21/h1-5,16-17H
InChIKeyFJKAJBREUZXSNJ-UHFFFAOYSA-N
MW310.65 g/mol
LogP3.23
Rot. Bonds3

About 2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol

2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol (PubChem CID 174463803) has the molecular formula C12H7ClN2O6 and a molecular weight of 310.65 g/mol. Its IUPAC name is 2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol.

Molecular Properties

Compound Name2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol
PubChem CID174463803
Molecular FormulaC12H7ClN2O6
Molecular Weight310.65 g/mol
Exact Mass310.00
IUPAC Name2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol
SMILESO=[N+]([O-])c1cc(-c2ccc(O)c(Cl)c2O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H7ClN2O6/c13-11-10(16)2-1-9(12(11)17)6-3-7(14(18)19)5-8(4-6)15(20)21/h1-5,16-17H
InChIKeyFJKAJBREUZXSNJ-UHFFFAOYSA-N
XLogP3.23
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.65
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,4-dichloro-3-(4-nitrophenyl)phenol
CID 57197642
3-(2,3-dihydroxy-5-nitrophenyl)-4-nitrobenzene-1,2-diol
CID 15883459
5-nitrobenzene-1,2,3-triol
CID 19910425
3-(2,3-dichlorophenyl)-5-nitrobenzoic acid
CID 53227665
potassium 2-chloro-4-nitrophenol
CID 71150199
3-(2-chlorophenyl)-5-nitrobenzoic acid
CID 53225811
2-chloro-3-methyl-5-nitrophenol
CID 119016327
3-(3-hydroxy-5-nitrophenyl)-5-nitrophenol
CID 139845481
1,2,5-trichloro-3-(3-fluoro-5-nitrophenyl)benzene
CID 134630168
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
3-chloro-4-nitrobenzene-1,2-diol
CID 68960315
4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol
CID 91006237

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol?
The IUPAC name of 2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol (CID 174463803) is 2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol.
What is the SMILES notation for 2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol?
The canonical SMILES for 2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol is O=[N+]([O-])c1cc(-c2ccc(O)c(Cl)c2O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol?
The InChIKey is FJKAJBREUZXSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O6/c13-11-10(16)2-1-9(12(11)17)6-3-7(14(18)19)5-8(4-6)15(20)21/h1-5,16-17H.
What are the key properties of 2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol?
2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol has a molecular weight of 310.65 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,5-dinitrophenyl)benzene-1,3-diol is sourced from PubChem (CID 174463803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).