1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one

C14H19NO4 — CID 43370340

IUPAC1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
SMILESCOc1ccc(CCC(=O)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-14(2,3)13(16)8-6-10-5-7-12(19-4)11(9-10)15(17)18/h5,7,9H,6,8H2,1-4H3
InChIKeyFDCBDQSQTSPCJW-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.15
Rot. Bonds5

About 1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one

1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one (PubChem CID 43370340) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
PubChem CID43370340
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
SMILESCOc1ccc(CCC(=O)C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19NO4/c1-14(2,3)13(16)8-6-10-5-7-12(19-4)11(9-10)15(17)18/h5,7,9H,6,8H2,1-4H3
InChIKeyFDCBDQSQTSPCJW-UHFFFAOYSA-N
XLogP3.15
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.15
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

4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
2-[(4-methoxy-3-nitrophenyl)methyl]-2-methylbutanoic acid
CID 62740100
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
2-[(4-methoxy-3-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81229652
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
CID 167559334
1-methoxy-4-(6-methylheptyl)-2-nitrobenzene
CID 154397159
(2S)-2-azaniumyl-3-(4-methoxy-3-nitrophenyl)propanoate
CID 6561337
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 111469020

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one (CID 43370340) is 1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one is COc1ccc(CCC(=O)C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one?
The InChIKey is FDCBDQSQTSPCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)13(16)8-6-10-5-7-12(19-4)11(9-10)15(17)18/h5,7,9H,6,8H2,1-4H3.
What are the key properties of 1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one?
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one has a molecular weight of 265.31 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 43370340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).