2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone

C21H16N2O4 — CID 110824996

IUPAC2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone
SMILESO=C(CNc1cccc(C(=O)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O4/c24-20(15-9-11-19(12-10-15)23(26)27)14-22-18-8-4-7-17(13-18)21(25)16-5-2-1-3-6-16/h1-13,22H,14H2
InChIKeySTAVNALSVNIGNX-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.12
Rot. Bonds7

About 2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone

2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone (PubChem CID 110824996) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone
PubChem CID110824996
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone
SMILESO=C(CNc1cccc(C(=O)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O4/c24-20(15-9-11-19(12-10-15)23(26)27)14-22-18-8-4-7-17(13-18)21(25)16-5-2-1-3-6-16/h1-13,22H,14H2
InChIKeySTAVNALSVNIGNX-UHFFFAOYSA-N
XLogP4.12
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(3-benzoylanilino)-1-(4-chlorophenyl)ethanone
CID 110823607
2-(naphthalen-2-ylamino)-1-(4-nitrophenyl)ethanone
CID 21230995
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
2-(3-benzoylanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110823946
2-[3-(1,3-benzothiazol-2-yl)anilino]-1-(4-nitrophenyl)ethanone
CID 110830164
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
2-anilino-1-[4-(2-anilinoacetyl)phenyl]ethanone
CID 2749284
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
2-(4-benzoylpyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 3667986
(3-fluorophenyl)-(4-nitrophenyl)methanone
CID 24722816

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone (CID 110824996) is 2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone is O=C(CNc1cccc(C(=O)c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone?
The InChIKey is STAVNALSVNIGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c24-20(15-9-11-19(12-10-15)23(26)27)14-22-18-8-4-7-17(13-18)21(25)16-5-2-1-3-6-16/h1-13,22H,14H2.
What are the key properties of 2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone?
2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone has a molecular weight of 360.37 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylanilino)-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 110824996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).