1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea

C14H12FN3O3 — CID 970870

IUPAC1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C14H12FN3O3/c1-9-5-6-11(8-13(9)15)17-14(19)16-10-3-2-4-12(7-10)18(20)21/h2-8H,1H3,(H2,16,17,19)
InChIKeyNEIPSEBALZZPPR-UHFFFAOYSA-N
MW289.27 g/mol
LogP3.69
Rot. Bonds3

About 1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea

1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea (PubChem CID 970870) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea
PubChem CID970870
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1F
InChIInChI=1S/C14H12FN3O3/c1-9-5-6-11(8-13(9)15)17-14(19)16-10-3-2-4-12(7-10)18(20)21/h2-8H,1H3,(H2,16,17,19)
InChIKeyNEIPSEBALZZPPR-UHFFFAOYSA-N
XLogP3.69
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 53.69
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-(3-Nitrophenyl)-3-phenylurea
CID 302800
1,3-Bis(3-nitrophenyl)urea
CID 237811
N,N'-Bis(4-methylphenyl)urea
CID 69295
1-(4-Methylphenyl)-3-phenylurea
CID 572170
1,1-Dibenzyl-3-(3-nitrophenyl)urea
CID 4415058
2-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 807624
N-(2-fluorobenzyl)-N'-(4-nitrophenyl)urea
CID 2955413
3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 2955798
1-(3-Nitro-phenyl)-3-(3-trifluoromethyl-phenyl)-urea
CID 306337
N-(2-methyl-4-nitrophenyl){[3-(trifluoromethyl)phenyl]amino}carboxamide
CID 310430
1-(2-Fluoro-5-nitrophenyl)-3-phenylurea
CID 832988
N-(2-methylphenyl)-N'-(3-nitrophenyl)thiourea
CID 977071

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea (CID 970870) is 1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea is Cc1ccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea?
The InChIKey is NEIPSEBALZZPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c1-9-5-6-11(8-13(9)15)17-14(19)16-10-3-2-4-12(7-10)18(20)21/h2-8H,1H3,(H2,16,17,19).
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea?
1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea has a molecular weight of 289.27 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 970870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).