4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol

C13H8Cl2N2O5 — CID 131976588

IUPAC4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol
SMILESO=Nc1cc(Cl)cc(Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1O
InChIInChI=1S/C13H8Cl2N2O5/c14-8-2-6(12(18)10(4-8)16-20)1-7-3-9(15)5-11(13(7)19)17(21)22/h2-5,18-19H,1H2
InChIKeyLOEPCQPWFUZTMD-UHFFFAOYSA-N
MW343.12 g/mol
LogP4.30
Rot. Bonds4

About 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol

4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol (PubChem CID 131976588) has the molecular formula C13H8Cl2N2O5 and a molecular weight of 343.12 g/mol. Its IUPAC name is 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol.

Molecular Properties

Compound Name4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol
PubChem CID131976588
Molecular FormulaC13H8Cl2N2O5
Molecular Weight343.12 g/mol
Exact Mass341.98
IUPAC Name4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol
SMILESO=Nc1cc(Cl)cc(Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1O
InChIInChI=1S/C13H8Cl2N2O5/c14-8-2-6(12(18)10(4-8)16-20)1-7-3-9(15)5-11(13(7)19)17(21)22/h2-5,18-19H,1H2
InChIKeyLOEPCQPWFUZTMD-UHFFFAOYSA-N
XLogP4.30
TPSA113.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 54.30
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

4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol
CID 12800489
4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol
CID 12800487
2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol
CID 13064203
4-chloro-2-nitro-6-(propylaminomethyl)phenol
CID 115602865
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate
CID 170885278
4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol
CID 111579386
1-(bromomethyl)-5-chloro-2-methyl-3-nitrobenzene
CID 130779304
2-(bromomethyl)-4-chloro-6-nitrobenzoic acid
CID 171020777
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
CID 959908
4-chloro-2-[(2-fluorophenyl)iminomethyl]-6-nitrophenol
CID 135595163
4-chloro-2-[(2,3-dichlorophenyl)iminomethyl]-6-nitrophenol
CID 4090365

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol?
The IUPAC name of 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol (CID 131976588) is 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol.
What is the SMILES notation for 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol?
The canonical SMILES for 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol is O=Nc1cc(Cl)cc(Cc2cc(Cl)cc([N+](=O)[O-])c2O)c1O.
What is the InChIKey of 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol?
The InChIKey is LOEPCQPWFUZTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O5/c14-8-2-6(12(18)10(4-8)16-20)1-7-3-9(15)5-11(13(7)19)17(21)22/h2-5,18-19H,1H2.
What are the key properties of 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol?
4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol has a molecular weight of 343.12 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol is sourced from PubChem (CID 131976588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).