1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one

C11H13NO4 — CID 83969059

IUPAC1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
SMILESCOc1cc(C(=O)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-7(2)11(13)8-4-5-9(12(14)15)10(6-8)16-3/h4-7H,1-3H3
InChIKeyJGQKAPSSZHDSAK-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.44
Rot. Bonds4

About 1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one

1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one (PubChem CID 83969059) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
PubChem CID83969059
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
SMILESCOc1cc(C(=O)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4/c1-7(2)11(13)8-4-5-9(12(14)15)10(6-8)16-3/h4-7H,1-3H3
InChIKeyJGQKAPSSZHDSAK-UHFFFAOYSA-N
XLogP2.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.44
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-(3-methoxy-4-nitrobenzoyl)propanedinitrile
CID 104783464
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
4-(1-chloroethenyl)-2-methoxy-1-nitrobenzene
CID 143994259
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
CID 82064102
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
N-(3-amino-2-methylpropyl)-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119997019
N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737402

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one (CID 83969059) is 1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one is COc1cc(C(=O)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one?
The InChIKey is JGQKAPSSZHDSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(2)11(13)8-4-5-9(12(14)15)10(6-8)16-3/h4-7H,1-3H3.
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one?
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one has a molecular weight of 223.23 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 83969059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).