1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea

C13H10FN5O5 — CID 5130127

IUPAC1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc(F)cc1
InChIInChI=1S/C13H10FN5O5/c14-8-1-3-9(4-2-8)15-13(20)17-16-11-6-5-10(18(21)22)7-12(11)19(23)24/h1-7,16H,(H2,15,17,20)
InChIKeyKPBDXBPJEUHDIF-UHFFFAOYSA-N
MW335.25 g/mol
LogP2.79
Rot. Bonds5

About 1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea

1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea (PubChem CID 5130127) has the molecular formula C13H10FN5O5 and a molecular weight of 335.25 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea
PubChem CID5130127
Molecular FormulaC13H10FN5O5
Molecular Weight335.25 g/mol
Exact Mass335.07
IUPAC Name1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea
SMILESO=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc(F)cc1
InChIInChI=1S/C13H10FN5O5/c14-8-1-3-9(4-2-8)15-13(20)17-16-11-6-5-10(18(21)22)7-12(11)19(23)24/h1-7,16H,(H2,15,17,20)
InChIKeyKPBDXBPJEUHDIF-UHFFFAOYSA-N
XLogP2.79
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea (CID 5130127) is 1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea is O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1ccc(F)cc1.
What is the InChIKey of 1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea?
The InChIKey is KPBDXBPJEUHDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5O5/c14-8-1-3-9(4-2-8)15-13(20)17-16-11-6-5-10(18(21)22)7-12(11)19(23)24/h1-7,16H,(H2,15,17,20).
What are the key properties of 1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea?
1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea has a molecular weight of 335.25 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitroanilino)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 5130127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).