1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea

C15H12FN3O3 — CID 108906050

IUPAC1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea
SMILESO=C(N/C=C/c1cccc(F)c1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O3/c16-12-5-3-4-11(10-12)8-9-17-15(20)18-13-6-1-2-7-14(13)19(21)22/h1-10H,(H2,17,18,20)/b9-8+
InChIKeyBVZATDKCNNFFJZ-CMDGGOBGSA-N
MW301.28 g/mol
LogP3.53
Rot. Bonds4

About 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea

1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea (PubChem CID 108906050) has the molecular formula C15H12FN3O3 and a molecular weight of 301.28 g/mol. Its IUPAC name is 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea
PubChem CID108906050
Molecular FormulaC15H12FN3O3
Molecular Weight301.28 g/mol
Exact Mass301.09
IUPAC Name1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea
SMILESO=C(N/C=C/c1cccc(F)c1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12FN3O3/c16-12-5-3-4-11(10-12)8-9-17-15(20)18-13-6-1-2-7-14(13)19(21)22/h1-10H,(H2,17,18,20)/b9-8+
InChIKeyBVZATDKCNNFFJZ-CMDGGOBGSA-N
XLogP3.53
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-2-(4-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea
CID 108907912
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(2-nitrophenyl)urea
CID 108906423
1-[(E)-2-(4-bromophenyl)ethenyl]-3-(2-nitrophenyl)urea
CID 108908653
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-morpholin-4-ylphenyl)urea
CID 108906258
1-(3-fluorophenyl)-3-[(E)-2-phenylethenyl]urea
CID 108903344
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(3-hydroxyphenyl)urea
CID 108906051
1-(4-bromophenyl)-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906048
1-(2-ethyl-6-methylphenyl)-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906142
(E)-3-(4-fluorophenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 5348458
1-[4-(dimethylamino)phenyl]-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906262
1-(2-fluorophenyl)-3-[(E)-2-(3-methoxyphenyl)ethenyl]urea
CID 108905825
1-(4-chloro-2-methoxy-5-methylphenyl)-3-[(E)-2-(3-fluorophenyl)ethenyl]urea
CID 108906343

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea (CID 108906050) is 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea is O=C(N/C=C/c1cccc(F)c1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea?
The InChIKey is BVZATDKCNNFFJZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H12FN3O3/c16-12-5-3-4-11(10-12)8-9-17-15(20)18-13-6-1-2-7-14(13)19(21)22/h1-10H,(H2,17,18,20)/b9-8+.
What are the key properties of 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea?
1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea has a molecular weight of 301.28 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(3-fluorophenyl)ethenyl]-3-(2-nitrophenyl)urea is sourced from PubChem (CID 108906050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).