4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol

C13H9Cl2NO4 — CID 12800487

IUPAC4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(Cc2cc(Cl)ccc2O)c1O
InChIInChI=1S/C13H9Cl2NO4/c14-9-1-2-12(17)7(4-9)3-8-5-10(15)6-11(13(8)18)16(19)20/h1-2,4-6,17-18H,3H2
InChIKeyYRRUNVSYSHQUNN-UHFFFAOYSA-N
MW314.12 g/mol
LogP3.90
Rot. Bonds3

About 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol

4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol (PubChem CID 12800487) has the molecular formula C13H9Cl2NO4 and a molecular weight of 314.12 g/mol. Its IUPAC name is 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol
PubChem CID12800487
Molecular FormulaC13H9Cl2NO4
Molecular Weight314.12 g/mol
Exact Mass312.99
IUPAC Name4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(Cc2cc(Cl)ccc2O)c1O
InChIInChI=1S/C13H9Cl2NO4/c14-9-1-2-12(17)7(4-9)3-8-5-10(15)6-11(13(8)18)16(19)20/h1-2,4-6,17-18H,3H2
InChIKeyYRRUNVSYSHQUNN-UHFFFAOYSA-N
XLogP3.90
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 53.90
H-Bond Donors ≤ 52
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

4-chloro-2-[(5-chloro-2-hydroxy-3-iodophenyl)methyl]-6-nitrophenol
CID 12800489
4-chloro-2-[[5-chloro-3-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-6-[(5-chloro-2-hydroxyphenyl)methyl]phenol
CID 12772656
4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methyl]-6-nitrosophenol
CID 131976588
2-[(2-hydroxy-5-methylphenyl)methyl]-4-methyl-6-nitrophenol
CID 15574255
4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylsulfonyl]benzoic acid
CID 167542048
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
4-chloro-2-nitro-6-(propylaminomethyl)phenol
CID 115602865
4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol
CID 103144866
2-(5-chloro-2-hydroxyphenyl)-1-(4-nitrophenyl)ethanone
CID 157380629
2,6-bis[(3-bromo-5-chloro-2-hydroxyphenyl)methyl]-4-nitrophenol
CID 13064203
ethyl 2-amino-3-(5-chloro-2-hydroxy-3-nitrophenyl)propanoate
CID 170885278

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol (CID 12800487) is 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol is O=[N+]([O-])c1cc(Cl)cc(Cc2cc(Cl)ccc2O)c1O.
What is the InChIKey of 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol?
The InChIKey is YRRUNVSYSHQUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO4/c14-9-1-2-12(17)7(4-9)3-8-5-10(15)6-11(13(8)18)16(19)20/h1-2,4-6,17-18H,3H2.
What are the key properties of 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol?
4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol has a molecular weight of 314.12 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol is sourced from PubChem (CID 12800487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).