5-nitro-3,4-diphenylhexan-2-one

C18H19NO3 — CID 3104620

IUPAC5-nitro-3,4-diphenylhexan-2-one
SMILESCC(=O)C(c1ccccc1)C(c1ccccc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C18H19NO3/c1-13(19(21)22)17(15-9-5-3-6-10-15)18(14(2)20)16-11-7-4-8-12-16/h3-13,17-18H,1-2H3
InChIKeyJMJGTAJCIPQMSZ-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.81
Rot. Bonds6

About 5-nitro-3,4-diphenylhexan-2-one

5-nitro-3,4-diphenylhexan-2-one (PubChem CID 3104620) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 5-nitro-3,4-diphenylhexan-2-one.

Molecular Properties

Compound Name5-nitro-3,4-diphenylhexan-2-one
PubChem CID3104620
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name5-nitro-3,4-diphenylhexan-2-one
SMILESCC(=O)C(c1ccccc1)C(c1ccccc1)C(C)[N+](=O)[O-]
InChIInChI=1S/C18H19NO3/c1-13(19(21)22)17(15-9-5-3-6-10-15)18(14(2)20)16-11-7-4-8-12-16/h3-13,17-18H,1-2H3
InChIKeyJMJGTAJCIPQMSZ-UHFFFAOYSA-N
XLogP3.81
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-3,4-diphenylhexan-2-one?
The IUPAC name of 5-nitro-3,4-diphenylhexan-2-one (CID 3104620) is 5-nitro-3,4-diphenylhexan-2-one.
What is the SMILES notation for 5-nitro-3,4-diphenylhexan-2-one?
The canonical SMILES for 5-nitro-3,4-diphenylhexan-2-one is CC(=O)C(c1ccccc1)C(c1ccccc1)C(C)[N+](=O)[O-].
What is the InChIKey of 5-nitro-3,4-diphenylhexan-2-one?
The InChIKey is JMJGTAJCIPQMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13(19(21)22)17(15-9-5-3-6-10-15)18(14(2)20)16-11-7-4-8-12-16/h3-13,17-18H,1-2H3.
What are the key properties of 5-nitro-3,4-diphenylhexan-2-one?
5-nitro-3,4-diphenylhexan-2-one has a molecular weight of 297.35 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3,4-diphenylhexan-2-one is sourced from PubChem (CID 3104620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).