N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide

C12H12N4O4 — CID 107856913

IUPACN-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCC#N)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H12N4O4/c1-7-5-9(10(16(19)20)6-8(7)2)15-12(18)11(17)14-4-3-13/h5-6H,4H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyCLGJFJFLSTYXMP-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.79
Rot. Bonds3

About N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide

N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide (PubChem CID 107856913) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide
PubChem CID107856913
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC NameN-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCC#N)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H12N4O4/c1-7-5-9(10(16(19)20)6-8(7)2)15-12(18)11(17)14-4-3-13/h5-6H,4H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyCLGJFJFLSTYXMP-UHFFFAOYSA-N
XLogP0.79
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide
CID 107856921
N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide
CID 79767470
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
N-(4,5-dimethyl-2-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79202126
N-(cyanomethyl)-N'-(3-fluoro-5-nitrophenyl)oxamide
CID 107335260
4-(4,5-dimethyl-2-nitroanilino)-4-oxobut-2-enoate
CID 7218076
2-(azetidin-3-yl)-N-(4,5-dimethyl-2-nitrophenyl)propanamide
CID 116677616
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 60647006
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide?
The IUPAC name of N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide (CID 107856913) is N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide is Cc1cc(NC(=O)C(=O)NCC#N)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide?
The InChIKey is CLGJFJFLSTYXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-7-5-9(10(16(19)20)6-8(7)2)15-12(18)11(17)14-4-3-13/h5-6H,4H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide?
N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide has a molecular weight of 276.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide is sourced from PubChem (CID 107856913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).