4-(4-nitroanilino)-4-phenylbutan-2-one

C16H16N2O3 — CID 14644789

IUPAC4-(4-nitroanilino)-4-phenylbutan-2-one
SMILESCC(=O)CC(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H16N2O3/c1-12(19)11-16(13-5-3-2-4-6-13)17-14-7-9-15(10-8-14)18(20)21/h2-10,16-17H,11H2,1H3
InChIKeyOFVMCYCORVJYIC-UHFFFAOYSA-N
MW284.32 g/mol
LogP3.73
Rot. Bonds6

About 4-(4-nitroanilino)-4-phenylbutan-2-one

4-(4-nitroanilino)-4-phenylbutan-2-one (PubChem CID 14644789) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-(4-nitroanilino)-4-phenylbutan-2-one.

Molecular Properties

Compound Name4-(4-nitroanilino)-4-phenylbutan-2-one
PubChem CID14644789
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name4-(4-nitroanilino)-4-phenylbutan-2-one
SMILESCC(=O)CC(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H16N2O3/c1-12(19)11-16(13-5-3-2-4-6-13)17-14-7-9-15(10-8-14)18(20)21/h2-10,16-17H,11H2,1H3
InChIKeyOFVMCYCORVJYIC-UHFFFAOYSA-N
XLogP3.73
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 53.73
H-Bond Donors ≤ 51
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-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;hydrobromide
CID 46243999
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
N-(2-chloro-1-phenylethyl)-4-nitroaniline
CID 139605440
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
[2-(4-nitroanilino)-2-phenylethyl]phosphonic acid
CID 141410498
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-one;2,3-dihydroxybutanedioic acid
CID 46244525
(4R)-4-(4-nitroanilino)-4-phenylbutan-1-ol
CID 95775382
1-(3-chlorothiophen-2-yl)-3-(4-nitroanilino)-3-phenylpropan-1-one
CID 24865345
1-(4-methoxyphenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 132591699
N-[2-(4-methylpiperazin-1-yl)-1-phenylethyl]-4-nitroaniline
CID 133453604
1-(4-chlorophenyl)-3-(4-nitroanilino)-3-phenylpropan-1-ol
CID 24865344
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitroanilino)-4-phenylbutan-2-one?
The IUPAC name of 4-(4-nitroanilino)-4-phenylbutan-2-one (CID 14644789) is 4-(4-nitroanilino)-4-phenylbutan-2-one.
What is the SMILES notation for 4-(4-nitroanilino)-4-phenylbutan-2-one?
The canonical SMILES for 4-(4-nitroanilino)-4-phenylbutan-2-one is CC(=O)CC(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 4-(4-nitroanilino)-4-phenylbutan-2-one?
The InChIKey is OFVMCYCORVJYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-12(19)11-16(13-5-3-2-4-6-13)17-14-7-9-15(10-8-14)18(20)21/h2-10,16-17H,11H2,1H3.
What are the key properties of 4-(4-nitroanilino)-4-phenylbutan-2-one?
4-(4-nitroanilino)-4-phenylbutan-2-one has a molecular weight of 284.32 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitroanilino)-4-phenylbutan-2-one is sourced from PubChem (CID 14644789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).