1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone

C14H19NO4 — CID 103283993

IUPAC1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone
SMILESCCCC(C)COc1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO4/c1-4-5-10(2)9-19-12-6-7-13(11(3)16)14(8-12)15(17)18/h6-8,10H,4-5,9H2,1-3H3
InChIKeyXKBFLQHREIOUBU-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.61
Rot. Bonds7

About 1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone

1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone (PubChem CID 103283993) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone
PubChem CID103283993
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone
SMILESCCCC(C)COc1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19NO4/c1-4-5-10(2)9-19-12-6-7-13(11(3)16)14(8-12)15(17)18/h6-8,10H,4-5,9H2,1-3H3
InChIKeyXKBFLQHREIOUBU-UHFFFAOYSA-N
XLogP3.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.61
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'}

Analyze 1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
CID 104529884
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
(4-acetyl-3-nitrophenyl) butaneperoxoate
CID 174769094
1-[4-[(2-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863294
2-fluoro-5-(2-methylpentoxy)-4-nitrobenzoic acid
CID 103283258
1-[4-(3,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529805
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 104529862
2-amino-5-(2-methylpentoxy)benzamide
CID 103284498
1-[2-(2-methylpentoxy)phenyl]ethanone
CID 62266405
1-[2-nitro-4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]ethanone
CID 91863293
methyl (2R)-2-[4-(2-methylpentoxy)phenyl]-2-[[2-(2-nitrophenyl)acetyl]amino]acetate
CID 134130744

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone (CID 103283993) is 1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone is CCCC(C)COc1ccc(C(C)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone?
The InChIKey is XKBFLQHREIOUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-4-5-10(2)9-19-12-6-7-13(11(3)16)14(8-12)15(17)18/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of 1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone?
1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone has a molecular weight of 265.31 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone is sourced from PubChem (CID 103283993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).