3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea

C14H19N3O4 — CID 86794422

IUPAC3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)N(C)C1CCOC1
InChIInChI=1S/C14H19N3O4/c1-9-6-10(2)13(17(19)20)7-12(9)15-14(18)16(3)11-4-5-21-8-11/h6-7,11H,4-5,8H2,1-3H3,(H,15,18)
InChIKeyVBUBHCLQYYATQC-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.46
Rot. Bonds3

About 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea

3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea (PubChem CID 86794422) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea.

Molecular Properties

Compound Name3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea
PubChem CID86794422
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)N(C)C1CCOC1
InChIInChI=1S/C14H19N3O4/c1-9-6-10(2)13(17(19)20)7-12(9)15-14(18)16(3)11-4-5-21-8-11/h6-7,11H,4-5,8H2,1-3H3,(H,15,18)
InChIKeyVBUBHCLQYYATQC-UHFFFAOYSA-N
XLogP2.46
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-[[methyl(oxolan-3-yl)carbamoyl]amino]benzoic acid
CID 82742596
1-(2,5-dimethyl-4-nitrophenyl)-3-(oxolan-3-yl)urea
CID 103145299
4,5-difluoro-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide
CID 78997229
3-tert-butyl-1-methyl-1-(oxolan-3-yl)urea
CID 115695106
2-(cyclopropylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572270
4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide
CID 104757718
3-(3-aminophenyl)-1-methyl-1-(oxolan-3-yl)urea
CID 82739651
3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide
CID 104757785
3-methyl-2-[[methyl(oxolan-3-yl)carbamoyl]amino]benzoic acid
CID 82742039
3-(diethylamino)-N-(2,4-dimethyl-5-nitrophenyl)pyrrolidine-1-carboxamide
CID 86794429
5-amino-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide
CID 82743903
3-(3-bromo-4-pyridinyl)-1-methyl-1-(oxolan-3-yl)urea
CID 154752262

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea?
The IUPAC name of 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea (CID 86794422) is 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea.
What is the SMILES notation for 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea?
The canonical SMILES for 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea is Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)N(C)C1CCOC1.
What is the InChIKey of 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea?
The InChIKey is VBUBHCLQYYATQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-6-10(2)13(17(19)20)7-12(9)15-14(18)16(3)11-4-5-21-8-11/h6-7,11H,4-5,8H2,1-3H3,(H,15,18).
What are the key properties of 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea?
3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea has a molecular weight of 293.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-(oxolan-3-yl)urea is sourced from PubChem (CID 86794422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).