1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea

C20H14BrN3O4 — CID 3126800

IUPAC1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H14BrN3O4/c21-14-6-11-18(17(12-14)19(25)13-4-2-1-3-5-13)23-20(26)22-15-7-9-16(10-8-15)24(27)28/h1-12H,(H2,22,23,26)
InChIKeyZMCUMYHYPJPARY-UHFFFAOYSA-N
MW440.25 g/mol
LogP5.23
Rot. Bonds5

About 1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea

1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea (PubChem CID 3126800) has the molecular formula C20H14BrN3O4 and a molecular weight of 440.25 g/mol. Its IUPAC name is 1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea
PubChem CID3126800
Molecular FormulaC20H14BrN3O4
Molecular Weight440.25 g/mol
Exact Mass439.02
IUPAC Name1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1C(=O)c1ccccc1
InChIInChI=1S/C20H14BrN3O4/c21-14-6-11-18(17(12-14)19(25)13-4-2-1-3-5-13)23-20(26)22-15-7-9-16(10-8-15)24(27)28/h1-12H,(H2,22,23,26)
InChIKeyZMCUMYHYPJPARY-UHFFFAOYSA-N
XLogP5.23
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.25
LogP ≤ 55.23
H-Bond Donors ≤ 52
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-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
(E)-N-(2-benzoyl-4-nitrophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 11201786
N-(2-benzoyl-4-nitrophenyl)-2,2-dichloroacetamide
CID 154108561
N-(2-benzoyl-4-nitrophenyl)-2,2-diphenylacetamide
CID 11026488
[5-chloro-2-(4-nitroanilino)phenyl]-phenylmethanone
CID 3826701
methyl 5-bromo-2-(phenylcarbamoylamino)benzoate
CID 939786
1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886342
N-(2-benzoylphenyl)-2-(4-nitroanilino)acetamide
CID 9082146
3-bromo-N-[4-[(4-nitrobenzoyl)amino]phenyl]benzamide
CID 3455243
4-[[2-(2-benzoyl-4-bromoanilino)acetyl]amino]benzoic acid
CID 4500113
[2-(4-bromophenyl)-4-nitrophenyl]-phenylmethanone
CID 174903264
1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea
CID 158579862

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea (CID 3126800) is 1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1C(=O)c1ccccc1.
What is the InChIKey of 1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea?
The InChIKey is ZMCUMYHYPJPARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O4/c21-14-6-11-18(17(12-14)19(25)13-4-2-1-3-5-13)23-20(26)22-15-7-9-16(10-8-15)24(27)28/h1-12H,(H2,22,23,26).
What are the key properties of 1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea?
1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea has a molecular weight of 440.25 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzoyl-4-bromophenyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 3126800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).