1-butyl-3-(5-fluoro-2-nitrophenyl)urea

C11H14FN3O3 — CID 116656955

IUPAC1-butyl-3-(5-fluoro-2-nitrophenyl)urea
SMILESCCCCNC(=O)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14FN3O3/c1-2-3-6-13-11(16)14-9-7-8(12)4-5-10(9)15(17)18/h4-5,7H,2-3,6H2,1H3,(H2,13,14,16)
InChIKeyMMBUTBWPLOKMPM-UHFFFAOYSA-N
MW255.25 g/mol
LogP2.66
Rot. Bonds5

About 1-butyl-3-(5-fluoro-2-nitrophenyl)urea

1-butyl-3-(5-fluoro-2-nitrophenyl)urea (PubChem CID 116656955) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is 1-butyl-3-(5-fluoro-2-nitrophenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(5-fluoro-2-nitrophenyl)urea
PubChem CID116656955
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Name1-butyl-3-(5-fluoro-2-nitrophenyl)urea
SMILESCCCCNC(=O)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14FN3O3/c1-2-3-6-13-11(16)14-9-7-8(12)4-5-10(9)15(17)18/h4-5,7H,2-3,6H2,1H3,(H2,13,14,16)
InChIKeyMMBUTBWPLOKMPM-UHFFFAOYSA-N
XLogP2.66
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-butyl-3-(5-methyl-2-nitrophenyl)urea
CID 116657565
1-(5-fluoro-2-nitrophenyl)-3-propan-2-ylurea
CID 116656949
5-fluoro-2-nitro-N-propylaniline
CID 50987928
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
N-(5-fluoro-2-nitrophenyl)-2-(methylamino)acetamide
CID 78914527
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051
1-(2-nitrophenyl)-3-propylurea
CID 31682023
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
5-fluoro-2-nitro-N-pentan-2-ylaniline
CID 62377790
2-(5-fluoro-2-nitroanilino)pentanoic acid
CID 62373870
2-(5-fluoro-2-nitroanilino)ethylurea
CID 83114042
1-butyl-3-(3-nitro-2-pyridinyl)urea
CID 134104979

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(5-fluoro-2-nitrophenyl)urea?
The IUPAC name of 1-butyl-3-(5-fluoro-2-nitrophenyl)urea (CID 116656955) is 1-butyl-3-(5-fluoro-2-nitrophenyl)urea.
What is the SMILES notation for 1-butyl-3-(5-fluoro-2-nitrophenyl)urea?
The canonical SMILES for 1-butyl-3-(5-fluoro-2-nitrophenyl)urea is CCCCNC(=O)Nc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 1-butyl-3-(5-fluoro-2-nitrophenyl)urea?
The InChIKey is MMBUTBWPLOKMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-2-3-6-13-11(16)14-9-7-8(12)4-5-10(9)15(17)18/h4-5,7H,2-3,6H2,1H3,(H2,13,14,16).
What are the key properties of 1-butyl-3-(5-fluoro-2-nitrophenyl)urea?
1-butyl-3-(5-fluoro-2-nitrophenyl)urea has a molecular weight of 255.25 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(5-fluoro-2-nitrophenyl)urea is sourced from PubChem (CID 116656955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).