1-(4-fluorophenyl)-3-(2-nitroanilino)urea

C13H11FN4O3 — CID 4639127

IUPAC1-(4-fluorophenyl)-3-(2-nitroanilino)urea
SMILESO=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(F)cc1
InChIInChI=1S/C13H11FN4O3/c14-9-5-7-10(8-6-9)15-13(19)17-16-11-3-1-2-4-12(11)18(20)21/h1-8,16H,(H2,15,17,19)
InChIKeyBBVJTIPZFXLIEB-UHFFFAOYSA-N
MW290.25 g/mol
LogP2.88
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(2-nitroanilino)urea

1-(4-fluorophenyl)-3-(2-nitroanilino)urea (PubChem CID 4639127) has the molecular formula C13H11FN4O3 and a molecular weight of 290.25 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2-nitroanilino)urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2-nitroanilino)urea
PubChem CID4639127
Molecular FormulaC13H11FN4O3
Molecular Weight290.25 g/mol
Exact Mass290.08
IUPAC Name1-(4-fluorophenyl)-3-(2-nitroanilino)urea
SMILESO=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(F)cc1
InChIInChI=1S/C13H11FN4O3/c14-9-5-7-10(8-6-9)15-13(19)17-16-11-3-1-2-4-12(11)18(20)21/h1-8,16H,(H2,15,17,19)
InChIKeyBBVJTIPZFXLIEB-UHFFFAOYSA-N
XLogP2.88
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 52.88
H-Bond Donors ≤ 53
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

2-(2,4-dinitrophenyl)-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 4369988
Hydrazinecarboxamide, 2-(4-nitrophenyl)-N-phenyl-
CID 3488029
Semicarbazide, 4-(2,4-dinitrophenyl)-
CID 3630608
N-(4-fluorophenyl)-2-(4-nitrophenyl)hydrazinecarbothioamide
CID 3127155
1-(2-Nitroanilino)-3-phenylurea
CID 3370491
1-Cyclohexyl-3-(2-nitroanilino)urea
CID 4137702
1-Anilino-3-(2-fluorophenyl)urea
CID 4825618
1-(3-Chlorophenyl)-3-(2-nitroanilino)urea
CID 4082636
1-(2,4-Difluorophenyl)-3-(2-nitroanilino)urea
CID 4799085
1,3-Bis(2-nitrophenyl)urea
CID 241638
2-{4-fluoro-3-nitrophenyl}-1-hydroxy-1,4-dihydro-1,2,4-benzotriazin-3(2H)-one
CID 3657917
1-(2-Fluorophenyl)-3-(2-nitrophenyl)urea
CID 2956796

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2-nitroanilino)urea?
The IUPAC name of 1-(4-fluorophenyl)-3-(2-nitroanilino)urea (CID 4639127) is 1-(4-fluorophenyl)-3-(2-nitroanilino)urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2-nitroanilino)urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2-nitroanilino)urea is O=C(NNc1ccccc1[N+](=O)[O-])Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2-nitroanilino)urea?
The InChIKey is BBVJTIPZFXLIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O3/c14-9-5-7-10(8-6-9)15-13(19)17-16-11-3-1-2-4-12(11)18(20)21/h1-8,16H,(H2,15,17,19).
What are the key properties of 1-(4-fluorophenyl)-3-(2-nitroanilino)urea?
1-(4-fluorophenyl)-3-(2-nitroanilino)urea has a molecular weight of 290.25 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2-nitroanilino)urea is sourced from PubChem (CID 4639127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).