5-nitro-1-phenylheptan-4-one

C13H17NO3 — CID 46848176

IUPAC5-nitro-1-phenylheptan-4-one
SMILESCCC(C(=O)CCCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H17NO3/c1-2-12(14(16)17)13(15)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3
InChIKeyUITZWSPQYFHTFV-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.63
Rot. Bonds7

About 5-nitro-1-phenylheptan-4-one

5-nitro-1-phenylheptan-4-one (PubChem CID 46848176) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-nitro-1-phenylheptan-4-one.

Molecular Properties

Compound Name5-nitro-1-phenylheptan-4-one
PubChem CID46848176
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-nitro-1-phenylheptan-4-one
SMILESCCC(C(=O)CCCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C13H17NO3/c1-2-12(14(16)17)13(15)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3
InChIKeyUITZWSPQYFHTFV-UHFFFAOYSA-N
XLogP2.63
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

6-nitro-1-phenyldodecan-5-one
CID 46848520
5-methoxy-1-phenylheptan-4-one
CID 116707095
2-methyl-7-phenylheptan-3-one
CID 13129845
2-methyl-9-phenylnonan-3-one
CID 58366233
5-phenylpentan-2-one
CID 16701
5-(aminomethyl)-1-phenyloctan-4-one
CID 116574452
4-ethyl-1-phenylhexan-3-one
CID 71072308
1-methoxy-1,5-diphenylpentan-2-one
CID 116751355
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
lithium 4-phenylbutanoate
CID 50923149
calcium bis(4-phenylbutanoate)
CID 11187721
4-hydroxy-1-phenylhexan-3-one
CID 103453087

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1-phenylheptan-4-one?
The IUPAC name of 5-nitro-1-phenylheptan-4-one (CID 46848176) is 5-nitro-1-phenylheptan-4-one.
What is the SMILES notation for 5-nitro-1-phenylheptan-4-one?
The canonical SMILES for 5-nitro-1-phenylheptan-4-one is CCC(C(=O)CCCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of 5-nitro-1-phenylheptan-4-one?
The InChIKey is UITZWSPQYFHTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-12(14(16)17)13(15)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3.
What are the key properties of 5-nitro-1-phenylheptan-4-one?
5-nitro-1-phenylheptan-4-one has a molecular weight of 235.28 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-phenylheptan-4-one is sourced from PubChem (CID 46848176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).