N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide

C10H8BrN3O3 — CID 113456286

IUPACN-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
SMILESCc1cc(Br)c(NC(=O)CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrN3O3/c1-6-4-7(11)8(5-9(6)14(16)17)13-10(15)2-3-12/h4-5H,2H2,1H3,(H,13,15)
InChIKeyYTVPTGJASLTFOA-UHFFFAOYSA-N
MW298.10 g/mol
LogP2.52
Rot. Bonds3

About N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide

N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide (PubChem CID 113456286) has the molecular formula C10H8BrN3O3 and a molecular weight of 298.10 g/mol. Its IUPAC name is N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
PubChem CID113456286
Molecular FormulaC10H8BrN3O3
Molecular Weight298.10 g/mol
Exact Mass296.97
IUPAC NameN-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
SMILESCc1cc(Br)c(NC(=O)CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8BrN3O3/c1-6-4-7(11)8(5-9(6)14(16)17)13-10(15)2-3-12/h4-5H,2H2,1H3,(H,13,15)
InChIKeyYTVPTGJASLTFOA-UHFFFAOYSA-N
XLogP2.52
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 52.52
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'}

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Related Compounds

2-cyano-N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 168523210
N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
CID 104815211
(2-bromo-4-methyl-5-nitrophenyl)cyanamide
CID 104815335
2-(2-aminoethoxy)-N-(2-bromo-4-methyl-5-nitrophenyl)acetamide
CID 104815312
2-cyano-N-(5-fluoro-2-methyl-3-nitrophenyl)acetamide
CID 168523564
N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 104815337
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
CID 104815291
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
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625
2-(4-bromo-2-methyl-5-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168606849
2-cyano-N-(2,5-dichloro-4-nitrophenyl)acetamide
CID 168520132

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide?
The IUPAC name of N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide (CID 113456286) is N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide.
What is the SMILES notation for N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide?
The canonical SMILES for N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide is Cc1cc(Br)c(NC(=O)CC#N)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide?
The InChIKey is YTVPTGJASLTFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O3/c1-6-4-7(11)8(5-9(6)14(16)17)13-10(15)2-3-12/h4-5H,2H2,1H3,(H,13,15).
What are the key properties of N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide?
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide has a molecular weight of 298.10 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide is sourced from PubChem (CID 113456286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).