1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone

C9H8ClNO4 — CID 71375100

IUPAC1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone
SMILESCC(=O)c1cc(CCl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H8ClNO4/c1-5(12)7-2-6(4-10)3-8(9(7)13)11(14)15/h2-3,13H,4H2,1H3
InChIKeyGYLKOXFYUOQVJL-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.24
Rot. Bonds3

About 1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone

1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone (PubChem CID 71375100) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone
PubChem CID71375100
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone
SMILESCC(=O)c1cc(CCl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H8ClNO4/c1-5(12)7-2-6(4-10)3-8(9(7)13)11(14)15/h2-3,13H,4H2,1H3
InChIKeyGYLKOXFYUOQVJL-UHFFFAOYSA-N
XLogP2.24
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-(2-hydroxy-5-iodo-3-nitrophenyl)ethanone
CID 171026093
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone
CID 121011643
1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane
CID 159502600
5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
CID 18990374
1,2-dichloro-5-(chloromethyl)-3-nitrobenzene
CID 130969109
1-(3-fluoro-2-hydroxy-4-nitrophenyl)ethanone
CID 171021470
methyl 2-[2-chloro-5-(chloromethyl)-3-nitrophenyl]acetate
CID 171016680
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide
CID 14980172
2-(dimethylamino)-1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone
CID 170896347
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone (CID 71375100) is 1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone is CC(=O)c1cc(CCl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone?
The InChIKey is GYLKOXFYUOQVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-5(12)7-2-6(4-10)3-8(9(7)13)11(14)15/h2-3,13H,4H2,1H3.
What are the key properties of 1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone?
1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone has a molecular weight of 229.62 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-2-hydroxy-3-nitrophenyl]ethanone is sourced from PubChem (CID 71375100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).