1,1-dibutyl-3-(4-nitrophenyl)urea

C15H23N3O3 — CID 4105956

IUPAC1,1-dibutyl-3-(4-nitrophenyl)urea
SMILESCCCCN(CCCC)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H23N3O3/c1-3-5-11-17(12-6-4-2)15(19)16-13-7-9-14(10-8-13)18(20)21/h7-10H,3-6,11-12H2,1-2H3,(H,16,19)
InChIKeyWLDZWQKGXSUVSE-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.03
Rot. Bonds8

About 1,1-dibutyl-3-(4-nitrophenyl)urea

1,1-dibutyl-3-(4-nitrophenyl)urea (PubChem CID 4105956) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1,1-dibutyl-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1,1-dibutyl-3-(4-nitrophenyl)urea
PubChem CID4105956
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name1,1-dibutyl-3-(4-nitrophenyl)urea
SMILESCCCCN(CCCC)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H23N3O3/c1-3-5-11-17(12-6-4-2)15(19)16-13-7-9-14(10-8-13)18(20)21/h7-10H,3-6,11-12H2,1-2H3,(H,16,19)
InChIKeyWLDZWQKGXSUVSE-UHFFFAOYSA-N
XLogP4.03
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-(4-nitrophenyl)urea?
The IUPAC name of 1,1-dibutyl-3-(4-nitrophenyl)urea (CID 4105956) is 1,1-dibutyl-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1,1-dibutyl-3-(4-nitrophenyl)urea?
The canonical SMILES for 1,1-dibutyl-3-(4-nitrophenyl)urea is CCCCN(CCCC)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1,1-dibutyl-3-(4-nitrophenyl)urea?
The InChIKey is WLDZWQKGXSUVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-5-11-17(12-6-4-2)15(19)16-13-7-9-14(10-8-13)18(20)21/h7-10H,3-6,11-12H2,1-2H3,(H,16,19).
What are the key properties of 1,1-dibutyl-3-(4-nitrophenyl)urea?
1,1-dibutyl-3-(4-nitrophenyl)urea has a molecular weight of 293.37 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 4105956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).