1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone

C9H8ClNO4 — CID 171009212

IUPAC1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
SMILESCOc1cc(Cl)cc([N+](=O)[O-])c1C(C)=O
InChIInChI=1S/C9H8ClNO4/c1-5(12)9-7(11(13)14)3-6(10)4-8(9)15-2/h3-4H,1-2H3
InChIKeyRGFQPASQUCFIBJ-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.46
Rot. Bonds3

About 1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone

1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone (PubChem CID 171009212) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
PubChem CID171009212
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
SMILESCOc1cc(Cl)cc([N+](=O)[O-])c1C(C)=O
InChIInChI=1S/C9H8ClNO4/c1-5(12)9-7(11(13)14)3-6(10)4-8(9)15-2/h3-4H,1-2H3
InChIKeyRGFQPASQUCFIBJ-UHFFFAOYSA-N
XLogP2.46
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.46
H-Bond Donors ≤ 50
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

2-acetyl-5-chloro-3-nitrobenzonitrile
CID 171005096
2-acetyl-5-chloro-3-nitrobenzaldehyde
CID 171004621
methyl 2-acetyl-5-chloro-3-methoxybenzoate
CID 169313792
1-(2,5-dichloro-3-nitrophenyl)ethanone
CID 10036984
4-chloro-2,6-dimethoxybenzoyl chloride
CID 21317234
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
methyl 2,3,4-trimethoxy-6-nitrobenzoate
CID 623208
1-(4-amino-2-chloro-6-nitrophenyl)ethanone
CID 131333468
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-(4-bromo-2-methoxy-6-nitrophenyl)-2-chloroethanone
CID 171007642
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone?
The IUPAC name of 1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone (CID 171009212) is 1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone is COc1cc(Cl)cc([N+](=O)[O-])c1C(C)=O.
What is the InChIKey of 1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone?
The InChIKey is RGFQPASQUCFIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-5(12)9-7(11(13)14)3-6(10)4-8(9)15-2/h3-4H,1-2H3.
What are the key properties of 1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone?
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone has a molecular weight of 229.62 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone is sourced from PubChem (CID 171009212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).