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

C11H11ClN2O5 — CID 103493027

IUPACmethyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(Cl)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN2O5/c1-19-11(16)9(12)6-13-10(15)7-3-2-4-8(5-7)14(17)18/h2-5,9H,6H2,1H3,(H,13,15)
InChIKeyWMJRAGICZQTOJX-UHFFFAOYSA-N
MW286.67 g/mol
LogP1.11
Rot. Bonds5

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

methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 103493027) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate
PubChem CID103493027
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Namemethyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(Cl)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11ClN2O5/c1-19-11(16)9(12)6-13-10(15)7-3-2-4-8(5-7)14(17)18/h2-5,9H,6H2,1H3,(H,13,15)
InChIKeyWMJRAGICZQTOJX-UHFFFAOYSA-N
XLogP1.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.11
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-(2-chloro-4,4-dimethylpentyl)-3-nitrobenzamide
CID 107156902
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
methyl 2-chloro-3-[(2-chloro-6-nitrobenzoyl)amino]propanoate
CID 103492740
N-[2-(furan-2-yl)-2-methoxyethyl]-3-nitrobenzamide
CID 121145495
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
N-(3,3-difluoro-2-hydroxypropyl)-3-nitrobenzamide
CID 113258598
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 45001537
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate (CID 103493027) is methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate is COC(=O)C(Cl)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is WMJRAGICZQTOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c1-19-11(16)9(12)6-13-10(15)7-3-2-4-8(5-7)14(17)18/h2-5,9H,6H2,1H3,(H,13,15).
What are the key properties of methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate?
methyl 2-chloro-3-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 286.67 g/mol, XLogP of 1.11, 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-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 103493027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).