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

C10H13N3O3 — CID 115579896

IUPAC1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
SMILESCNC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O3/c1-6-4-8(12-10(14)11-3)9(13(15)16)5-7(6)2/h4-5H,1-3H3,(H2,11,12,14)
InChIKeyVKQNBAJYAIHXDP-UHFFFAOYSA-N
MW223.23 g/mol
LogP1.96
Rot. Bonds2

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

1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea (PubChem CID 115579896) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea.

Molecular Properties

Compound Name1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
PubChem CID115579896
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
SMILESCNC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O3/c1-6-4-8(12-10(14)11-3)9(13(15)16)5-7(6)2/h4-5H,1-3H3,(H2,11,12,14)
InChIKeyVKQNBAJYAIHXDP-UHFFFAOYSA-N
XLogP1.96
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.96
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-propylurea
CID 113218271
N-(4,5-dimethyl-2-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79202126
2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide
CID 107856921
4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate
CID 7218076
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461
2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
CID 116677616
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide
CID 107145335
N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide
CID 107856913
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
N-(4,5-dimethyl-2-nitrophenyl)-5-iodothiophene-3-carboxamide
CID 79692955
2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 60647006

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea?
The IUPAC name of 1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea (CID 115579896) is 1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea.
What is the SMILES notation for 1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea?
The canonical SMILES for 1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea is CNC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea?
The InChIKey is VKQNBAJYAIHXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-6-4-8(12-10(14)11-3)9(13(15)16)5-7(6)2/h4-5H,1-3H3,(H2,11,12,14).
What are the key properties of 1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea?
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea has a molecular weight of 223.23 g/mol, XLogP of 1.96, 2 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-methylurea is sourced from PubChem (CID 115579896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).