methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate

C11H10Cl2N2O5 — CID 60654184

IUPACmethyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10Cl2N2O5/c1-5(11(17)20-2)14-10(16)6-3-7(12)9(13)8(4-6)15(18)19/h3-5H,1-2H3,(H,14,16)
InChIKeyYJEAFKJWCADZTH-UHFFFAOYSA-N
MW321.12 g/mol
LogP2.19
Rot. Bonds4

About methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate

methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate (PubChem CID 60654184) has the molecular formula C11H10Cl2N2O5 and a molecular weight of 321.12 g/mol. Its IUPAC name is methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
PubChem CID60654184
Molecular FormulaC11H10Cl2N2O5
Molecular Weight321.12 g/mol
Exact Mass320.00
IUPAC Namemethyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10Cl2N2O5/c1-5(11(17)20-2)14-10(16)6-3-7(12)9(13)8(4-6)15(18)19/h3-5H,1-2H3,(H,14,16)
InChIKeyYJEAFKJWCADZTH-UHFFFAOYSA-N
XLogP2.19
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
CID 4628263
3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide
CID 115622723
3,4-dichloro-N-(1-cyanoethyl)-5-nitrobenzamide
CID 113346760
3,4-dichloro-N-methyl-5-nitrobenzamide
CID 43215307
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211219
N-(2-amino-2-oxoethyl)-3,4-dichloro-5-nitrobenzamide
CID 43216293
3,4-dichloro-N-(4-methylpentyl)-5-nitrobenzamide
CID 60740943
ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate
CID 82781155
3,4-dichloro-N-(5-methylhexyl)-5-nitrobenzamide
CID 115325232
methyl 2-[(3-chloro-4-hydroxybenzoyl)amino]propanoate
CID 60654193
3,4-dichloro-N-cyclopentyloxy-5-nitrobenzamide
CID 107856497

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate (CID 60654184) is methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate is COC(=O)C(C)NC(=O)c1cc(Cl)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate?
The InChIKey is YJEAFKJWCADZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O5/c1-5(11(17)20-2)14-10(16)6-3-7(12)9(13)8(4-6)15(18)19/h3-5H,1-2H3,(H,14,16).
What are the key properties of methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate?
methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate has a molecular weight of 321.12 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 60654184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).