1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea

C21H15N3O5 — CID 3126804

IUPAC1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)C(=O)c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N3O5/c25-19(14-4-2-1-3-5-14)20(26)15-6-8-16(9-7-15)22-21(27)23-17-10-12-18(13-11-17)24(28)29/h1-13H,(H2,22,23,27)
InChIKeyRIDBEQSUFYJUFS-UHFFFAOYSA-N
MW389.37 g/mol
LogP4.30
Rot. Bonds6

About 1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea

1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea (PubChem CID 3126804) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
PubChem CID3126804
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
SMILESO=C(Nc1ccc(C(=O)C(=O)c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N3O5/c25-19(14-4-2-1-3-5-14)20(26)15-6-8-16(9-7-15)22-21(27)23-17-10-12-18(13-11-17)24(28)29/h1-13H,(H2,22,23,27)
InChIKeyRIDBEQSUFYJUFS-UHFFFAOYSA-N
XLogP4.30
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 108886342
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1-(4-nitrophenyl)-3-(4-phenylmethoxyphenyl)urea
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1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
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2-hydroxyimino-2-(4-nitrophenyl)-1-phenylethanone
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carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid
CID 22503786
1-[4-(azepane-1-carbonyl)phenyl]-3-(4-nitrophenyl)urea
CID 166354714
4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
CID 5091426

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea (CID 3126804) is 1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea is O=C(Nc1ccc(C(=O)C(=O)c2ccccc2)cc1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea?
The InChIKey is RIDBEQSUFYJUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c25-19(14-4-2-1-3-5-14)20(26)15-6-8-16(9-7-15)22-21(27)23-17-10-12-18(13-11-17)24(28)29/h1-13H,(H2,22,23,27).
What are the key properties of 1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea?
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea has a molecular weight of 389.37 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea is sourced from PubChem (CID 3126804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).