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

C11H11ClN2O6 — CID 103958033

IUPACmethyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O6/c1-20-11(17)8(15)5-13-10(16)6-3-2-4-7(12)9(6)14(18)19/h2-4,8,15H,5H2,1H3,(H,13,16)
InChIKeyGUBSRRRYXZBPCC-UHFFFAOYSA-N
MW302.67 g/mol
LogP0.51
Rot. Bonds5

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

methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate (PubChem CID 103958033) has the molecular formula C11H11ClN2O6 and a molecular weight of 302.67 g/mol. Its IUPAC name is methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
PubChem CID103958033
Molecular FormulaC11H11ClN2O6
Molecular Weight302.67 g/mol
Exact Mass302.03
IUPAC Namemethyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O6/c1-20-11(17)8(15)5-13-10(16)6-3-2-4-7(12)9(6)14(18)19/h2-4,8,15H,5H2,1H3,(H,13,16)
InChIKeyGUBSRRRYXZBPCC-UHFFFAOYSA-N
XLogP0.51
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.67
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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CID 79821508
3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide
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methyl 3-[(2-chloro-4-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103879220
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide
CID 103736031
methyl 2-hydroxy-3-[(2-hydroxybenzoyl)amino]propanoate
CID 113344182
3-chloro-N-(cyclobutylmethyl)-2-nitrobenzamide
CID 79831189
3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide
CID 113251513
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide
CID 114941662
N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-2-nitrobenzamide
CID 103819811
3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide
CID 79818120

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate (CID 103958033) is methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate?
The InChIKey is GUBSRRRYXZBPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O6/c1-20-11(17)8(15)5-13-10(16)6-3-2-4-7(12)9(6)14(18)19/h2-4,8,15H,5H2,1H3,(H,13,16).
What are the key properties of methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate?
methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate has a molecular weight of 302.67 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate is sourced from PubChem (CID 103958033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).