1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea

C12H17N3O3 — CID 113218271

IUPAC1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
SMILESCCCNC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-4-5-13-12(16)14-10-6-8(2)9(3)7-11(10)15(17)18/h6-7H,4-5H2,1-3H3,(H2,13,14,16)
InChIKeyGQIPEGWRNUMSGQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.74
Rot. Bonds4

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

1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea (PubChem CID 113218271) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
PubChem CID113218271
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
SMILESCCCNC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-4-5-13-12(16)14-10-6-8(2)9(3)7-11(10)15(17)18/h6-7H,4-5H2,1-3H3,(H2,13,14,16)
InChIKeyGQIPEGWRNUMSGQ-UHFFFAOYSA-N
XLogP2.74
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
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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Related Compounds

1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
1-(2-nitrophenyl)-3-propylurea
CID 31682023
1-butyl-3-(5-methyl-2-nitrophenyl)urea
CID 116657565
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide
CID 107145335
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461
N-(4,5-dimethyl-2-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79202126
2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide
CID 107856921
N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide
CID 107856913
3-(cyclopropylamino)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
CID 62098274
1-butyl-3-(5-fluoro-2-nitrophenyl)urea
CID 116656955
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea?
The IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea (CID 113218271) is 1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea.
What is the SMILES notation for 1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea?
The canonical SMILES for 1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea is CCCNC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea?
The InChIKey is GQIPEGWRNUMSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-4-5-13-12(16)14-10-6-8(2)9(3)7-11(10)15(17)18/h6-7H,4-5H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea?
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea has a molecular weight of 251.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea is sourced from PubChem (CID 113218271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).