3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea

C16H15N3O3 — CID 177420142

IUPAC3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H15N3O3/c1-2-12-18(14-6-4-3-5-7-14)16(20)17-13-8-10-15(11-9-13)19(21)22/h2-11H,1,12H2,(H,17,20)
InChIKeyMVNDVLRJIBVONZ-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.82
Rot. Bonds5

About 3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea

3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea (PubChem CID 177420142) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea
PubChem CID177420142
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea
SMILESC=CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C16H15N3O3/c1-2-12-18(14-6-4-3-5-7-14)16(20)17-13-8-10-15(11-9-13)19(21)22/h2-11H,1,12H2,(H,17,20)
InChIKeyMVNDVLRJIBVONZ-UHFFFAOYSA-N
XLogP3.82
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-[N-[(4-nitrophenyl)carbamoyl]anilino]ethylazanium
CID 7201824
3-(3,4-dichlorophenyl)-1-phenyl-1-prop-2-enylurea
CID 20787917
4-bromo-N-[3-[N-[(4-nitrophenyl)carbamoyl]anilino]propyl]benzamide
CID 42700604
2-nitro-N-phenyl-N-prop-2-enylbenzamide
CID 11482940
(E)-N-(4-nitrophenyl)-4-phenylbut-3-enamide
CID 62706949
1-(2-hydroxyethyl)-3-[4-[[2-hydroxyethyl(phenyl)carbamoyl]amino]phenyl]-1-phenylurea
CID 122416480
2-(2-nitrophenoxy)-N-phenyl-N-prop-2-enylacetamide
CID 78812401
(E)-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 98871805
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
1-(aminosulfanylmethyl)-1,3-diphenylurea
CID 90925999
(Z)-3-(N-benzylanilino)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 108853080
N'-(2-chlorophenyl)-N-(4-nitrophenyl)oxamide
CID 108500250

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea?
The IUPAC name of 3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea (CID 177420142) is 3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea.
What is the SMILES notation for 3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea?
The canonical SMILES for 3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea is C=CCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of 3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea?
The InChIKey is MVNDVLRJIBVONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-2-12-18(14-6-4-3-5-7-14)16(20)17-13-8-10-15(11-9-13)19(21)22/h2-11H,1,12H2,(H,17,20).
What are the key properties of 3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea?
3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea has a molecular weight of 297.31 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1-phenyl-1-prop-2-enylurea is sourced from PubChem (CID 177420142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).