N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide

C12H14ClN3O6 — CID 108512803

IUPACN'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide
SMILESCOC(CNC(=O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)OC
InChIInChI=1S/C12H14ClN3O6/c1-21-10(22-2)6-14-11(17)12(18)15-7-3-4-8(13)9(5-7)16(19)20/h3-5,10H,6H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyISWFJKVJIMSZBS-UHFFFAOYSA-N
MW331.71 g/mol
LogP0.92
Rot. Bonds6

About N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide

N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide (PubChem CID 108512803) has the molecular formula C12H14ClN3O6 and a molecular weight of 331.71 g/mol. Its IUPAC name is N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide.

Molecular Properties

Compound NameN'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide
PubChem CID108512803
Molecular FormulaC12H14ClN3O6
Molecular Weight331.71 g/mol
Exact Mass331.06
IUPAC NameN'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide
SMILESCOC(CNC(=O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)OC
InChIInChI=1S/C12H14ClN3O6/c1-21-10(22-2)6-14-11(17)12(18)15-7-3-4-8(13)9(5-7)16(19)20/h3-5,10H,6H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyISWFJKVJIMSZBS-UHFFFAOYSA-N
XLogP0.92
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide 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

(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate
CID 103601678
N'-(3-chloro-4-methylphenyl)-N-(2,2-dimethoxyethyl)oxamide
CID 7585408
N'-tert-butyl-N-(4-chloro-3-nitrophenyl)oxamide
CID 108506810
N-(4-chloro-3-nitrophenyl)-N'-(3,5-dimethylphenyl)oxamide
CID 108512821
N'-(4-chloro-3-nitrophenyl)-N-[3-(dimethylamino)propyl]oxamide
CID 108512751
N-(4-chloro-3-nitrophenyl)-N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 108512763
N'-(3-chloro-4-fluorophenyl)-N-(4-chloro-3-nitrophenyl)oxamide
CID 108512810
N-(4-chloro-3-nitrophenyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108512848
N-(4-chloro-3-nitrophenyl)-N'-[1-(4-ethylphenyl)ethyl]oxamide
CID 108510914
N-(4-chloro-3-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79195599
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide?
The IUPAC name of N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide (CID 108512803) is N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide.
What is the SMILES notation for N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide?
The canonical SMILES for N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide is COC(CNC(=O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)OC.
What is the InChIKey of N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide?
The InChIKey is ISWFJKVJIMSZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O6/c1-21-10(22-2)6-14-11(17)12(18)15-7-3-4-8(13)9(5-7)16(19)20/h3-5,10H,6H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide?
N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide has a molecular weight of 331.71 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide is sourced from PubChem (CID 108512803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).