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

C12H15NO4 — CID 55233556

IUPAC1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
SMILESCOc1cc(CC(=O)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-8(2)11(14)6-9-4-5-10(13(15)16)12(7-9)17-3/h4-5,7-8H,6H2,1-3H3
InChIKeyZKRMXUOXDBPVJN-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.37
Rot. Bonds5

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

1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one (PubChem CID 55233556) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
PubChem CID55233556
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
SMILESCOc1cc(CC(=O)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO4/c1-8(2)11(14)6-9-4-5-10(13(15)16)12(7-9)17-3/h4-5,7-8H,6H2,1-3H3
InChIKeyZKRMXUOXDBPVJN-UHFFFAOYSA-N
XLogP2.37
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.37
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

1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
CID 63677101
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene
CID 91724478
1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
CID 83013412
N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine
CID 63676496
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one (CID 55233556) is 1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one is COc1cc(CC(=O)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one?
The InChIKey is ZKRMXUOXDBPVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(2)11(14)6-9-4-5-10(13(15)16)12(7-9)17-3/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one?
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one has a molecular weight of 237.25 g/mol, XLogP of 2.37, 5 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)-3-methylbutan-2-one is sourced from PubChem (CID 55233556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).