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

C12H17N3O3 — CID 116657565

IUPAC1-butyl-3-(5-methyl-2-nitrophenyl)urea
SMILESCCCCNC(=O)Nc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-3-4-7-13-12(16)14-10-8-9(2)5-6-11(10)15(17)18/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14,16)
InChIKeyOFVGDTXDABHOFU-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.82
Rot. Bonds5

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

1-butyl-3-(5-methyl-2-nitrophenyl)urea (PubChem CID 116657565) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-butyl-3-(5-methyl-2-nitrophenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(5-methyl-2-nitrophenyl)urea
PubChem CID116657565
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-butyl-3-(5-methyl-2-nitrophenyl)urea
SMILESCCCCNC(=O)Nc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-3-4-7-13-12(16)14-10-8-9(2)5-6-11(10)15(17)18/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14,16)
InChIKeyOFVGDTXDABHOFU-UHFFFAOYSA-N
XLogP2.82
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.82
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-fluoro-2-nitrophenyl)urea
CID 116656955
5-methyl-2-nitro-N-octylaniline
CID 115568902
1-(2-bromo-4-methylphenyl)-3-butylurea
CID 28787465
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
2-amino-N-(5-methyl-2-nitrophenyl)butanamide
CID 112557726
1-(2-nitrophenyl)-3-propylurea
CID 31682023
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
2-(methylamino)-N-(5-methyl-2-nitrophenyl)acetamide
CID 112557772
2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide
CID 115912622
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
2-amino-2-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
CID 112557773
1-butyl-3-(3-nitro-2-pyridinyl)urea
CID 134104979

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(5-methyl-2-nitrophenyl)urea?
The IUPAC name of 1-butyl-3-(5-methyl-2-nitrophenyl)urea (CID 116657565) is 1-butyl-3-(5-methyl-2-nitrophenyl)urea.
What is the SMILES notation for 1-butyl-3-(5-methyl-2-nitrophenyl)urea?
The canonical SMILES for 1-butyl-3-(5-methyl-2-nitrophenyl)urea is CCCCNC(=O)Nc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 1-butyl-3-(5-methyl-2-nitrophenyl)urea?
The InChIKey is OFVGDTXDABHOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-4-7-13-12(16)14-10-8-9(2)5-6-11(10)15(17)18/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-butyl-3-(5-methyl-2-nitrophenyl)urea?
1-butyl-3-(5-methyl-2-nitrophenyl)urea has a molecular weight of 251.29 g/mol, XLogP of 2.82, 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-methyl-2-nitrophenyl)urea is sourced from PubChem (CID 116657565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).