methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate

C9H7ClN2O5 — CID 103601678

IUPACmethyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7ClN2O5/c1-17-9(14)8(13)11-5-2-3-6(10)7(4-5)12(15)16/h2-4H,1H3,(H,11,13)
InChIKeySLKLHEMXXQJMGQ-UHFFFAOYSA-N
MW258.62 g/mol
LogP1.36
Rot. Bonds2

About methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate

methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate (PubChem CID 103601678) has the molecular formula C9H7ClN2O5 and a molecular weight of 258.62 g/mol. Its IUPAC name is methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate
PubChem CID103601678
Molecular FormulaC9H7ClN2O5
Molecular Weight258.62 g/mol
Exact Mass258.00
IUPAC Namemethyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7ClN2O5/c1-17-9(14)8(13)11-5-2-3-6(10)7(4-5)12(15)16/h2-4H,1H3,(H,11,13)
InChIKeySLKLHEMXXQJMGQ-UHFFFAOYSA-N
XLogP1.36
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.62
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N-(4-chloro-3-nitrophenyl)-N'-(3,5-dimethylphenyl)oxamide
CID 108512821
N'-tert-butyl-N-(4-chloro-3-nitrophenyl)oxamide
CID 108506810
4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991515
N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide
CID 108512803
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
N-(4-chloro-3-nitrophenyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108512848
N'-(3-chloro-4-fluorophenyl)-N-(4-chloro-3-nitrophenyl)oxamide
CID 108512810
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N'-(4-chloro-3-nitrophenyl)-N-(4-phenoxyphenyl)oxamide
CID 108511578
methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
CID 22934794
N'-(4-chloro-3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108512875
N-(4-chloro-3-nitrophenyl)-2-(2-methoxyethoxy)acetamide
CID 103606725

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate (CID 103601678) is methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate is COC(=O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate?
The InChIKey is SLKLHEMXXQJMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O5/c1-17-9(14)8(13)11-5-2-3-6(10)7(4-5)12(15)16/h2-4H,1H3,(H,11,13).
What are the key properties of methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate?
methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate has a molecular weight of 258.62 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate is sourced from PubChem (CID 103601678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).