methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate

C11H10Cl2N2O5 — CID 103492740

IUPACmethyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(Cl)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10Cl2N2O5/c1-20-11(17)7(13)5-14-10(16)9-6(12)3-2-4-8(9)15(18)19/h2-4,7H,5H2,1H3,(H,14,16)
InChIKeyQMAABGYNKSKOLI-UHFFFAOYSA-N
MW321.12 g/mol
LogP1.76
Rot. Bonds5

About methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate

methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate (PubChem CID 103492740) has the molecular formula C11H10Cl2N2O5 and a molecular weight of 321.12 g/mol. Its IUPAC name is methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
PubChem CID103492740
Molecular FormulaC11H10Cl2N2O5
Molecular Weight321.12 g/mol
Exact Mass320.00
IUPAC Namemethyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(Cl)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H10Cl2N2O5/c1-20-11(17)7(13)5-14-10(16)9-6(12)3-2-4-8(9)15(18)19/h2-4,7H,5H2,1H3,(H,14,16)
InChIKeyQMAABGYNKSKOLI-UHFFFAOYSA-N
XLogP1.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.12
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303
methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
CID 21327869
methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate
CID 103493027
3-[[(2-chloro-6-nitrobenzoyl)amino]methyl]pentanoic acid
CID 81067150
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
N-[2-(2-bromoethyl)pentyl]-2-chloro-6-nitrobenzamide
CID 106118239
N-[(4-bromocyclohexyl)methyl]-2-chloro-6-nitrobenzamide
CID 106134498
ethyl 4-[(2-chloro-6-nitrobenzoyl)amino]butanoate
CID 64579541
2-chloro-6-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 63659497
N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide
CID 119523735
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate (CID 103492740) is methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate is COC(=O)C(Cl)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate?
The InChIKey is QMAABGYNKSKOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N2O5/c1-20-11(17)7(13)5-14-10(16)9-6(12)3-2-4-8(9)15(18)19/h2-4,7H,5H2,1H3,(H,14,16).
What are the key properties of methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate?
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate has a molecular weight of 321.12 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 103492740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).