1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea

C12H15N3O3 — CID 75508665

IUPAC1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C12H15N3O3/c1-4-5-13-12(16)14-10-7-11(15(17)18)9(3)6-8(10)2/h4,6-7H,1,5H2,2-3H3,(H2,13,14,16)
InChIKeyGRGPDLHRCFCWKL-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.52
Rot. Bonds4

About 1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea

1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea (PubChem CID 75508665) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea.

Molecular Properties

Compound Name1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea
PubChem CID75508665
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea
SMILESC=CCNC(=O)Nc1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C12H15N3O3/c1-4-5-13-12(16)14-10-7-11(15(17)18)9(3)6-8(10)2/h4,6-7H,1,5H2,2-3H3,(H2,13,14,16)
InChIKeyGRGPDLHRCFCWKL-UHFFFAOYSA-N
XLogP2.52
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-(2,5-dimethyl-4-nitrophenyl)prop-2-enamide
CID 70500560
2-amino-N-[2-(2,4-dimethyl-5-nitroanilino)-2-oxoethyl]acetamide
CID 104757722
1-(2,4-dimethyl-5-nitrophenyl)-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 75523773
5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide
CID 103601694
2-(tert-butylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572266
4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499176
3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide
CID 113449732
2-(cyclopropylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572270
1-(2-bromo-4-methyl-5-nitrophenyl)-3-(3-hydroxypropyl)urea
CID 75503857
3-[(2-bromo-4-methyl-5-nitrophenyl)carbamoylamino]propanoic acid
CID 104815395
(2S)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)hexanamide
CID 107146529
(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide
CID 104909036

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea?
The IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea (CID 75508665) is 1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea.
What is the SMILES notation for 1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea?
The canonical SMILES for 1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea is C=CCNC(=O)Nc1cc([N+](=O)[O-])c(C)cc1C.
What is the InChIKey of 1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea?
The InChIKey is GRGPDLHRCFCWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-4-5-13-12(16)14-10-7-11(15(17)18)9(3)6-8(10)2/h4,6-7H,1,5H2,2-3H3,(H2,13,14,16).
What are the key properties of 1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea?
1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea has a molecular weight of 249.27 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-5-nitrophenyl)-3-prop-2-enylurea is sourced from PubChem (CID 75508665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).