N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide

C9H4BrF2N3O3 — CID 168522473

IUPACN-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1c([N+](=O)[O-])cc(Br)c(F)c1F
InChIInChI=1S/C9H4BrF2N3O3/c10-4-3-5(15(17)18)9(8(12)7(4)11)14-6(16)1-2-13/h3H,1H2,(H,14,16)
InChIKeyHXSPLFQNXFPSBW-UHFFFAOYSA-N
MW320.05 g/mol
LogP2.49
Rot. Bonds3

About N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide

N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide (PubChem CID 168522473) has the molecular formula C9H4BrF2N3O3 and a molecular weight of 320.05 g/mol. Its IUPAC name is N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide.

Molecular Properties

Compound NameN-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide
PubChem CID168522473
Molecular FormulaC9H4BrF2N3O3
Molecular Weight320.05 g/mol
Exact Mass318.94
IUPAC NameN-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide
SMILESN#CCC(=O)Nc1c([N+](=O)[O-])cc(Br)c(F)c1F
InChIInChI=1S/C9H4BrF2N3O3/c10-4-3-5(15(17)18)9(8(12)7(4)11)14-6(16)1-2-13/h3H,1H2,(H,14,16)
InChIKeyHXSPLFQNXFPSBW-UHFFFAOYSA-N
XLogP2.49
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.05
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate
CID 168523695
4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid
CID 168520158
2-cyano-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 83298314
2-cyano-N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 168523210
2-cyano-N-(2,4-dichloro-6-nitrophenyl)acetamide
CID 168520258
2-cyano-N-(2,4-dibromo-6-chloro-3-fluorophenyl)acetamide
CID 168521788
N-(2-bromo-4-methyl-5-nitrophenyl)-2-cyanoacetamide
CID 113456286
2-cyano-N-(5-fluoro-2-methyl-3-nitrophenyl)acetamide
CID 168523564
N-(6-bromo-3,4-dichloro-2-fluorophenyl)-2-cyanoacetamide
CID 168521570
1-(4-bromo-2,3-difluoro-6-nitroanilino)-2-methylpropan-2-ol
CID 135339733
1-[(4-bromo-2,3-difluoro-6-nitroanilino)methyl]cyclobutan-1-ol
CID 171735073
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide?
The IUPAC name of N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide (CID 168522473) is N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide.
What is the SMILES notation for N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide?
The canonical SMILES for N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide is N#CCC(=O)Nc1c([N+](=O)[O-])cc(Br)c(F)c1F.
What is the InChIKey of N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide?
The InChIKey is HXSPLFQNXFPSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF2N3O3/c10-4-3-5(15(17)18)9(8(12)7(4)11)14-6(16)1-2-13/h3H,1H2,(H,14,16).
What are the key properties of N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide?
N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide has a molecular weight of 320.05 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide is sourced from PubChem (CID 168522473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).