methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate

C13H15ClN2O5 — CID 78993944

IUPACmethyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C13H15ClN2O5/c1-7(2)11(13(18)21-3)15-12(17)8-4-9(14)6-10(5-8)16(19)20/h4-7,11H,1-3H3,(H,15,17)
InChIKeyHGQHMGIGNOQBIN-UHFFFAOYSA-N
MW314.73 g/mol
LogP2.18
Rot. Bonds5

About methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate

methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 78993944) has the molecular formula C13H15ClN2O5 and a molecular weight of 314.73 g/mol. Its IUPAC name is methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID78993944
Molecular FormulaC13H15ClN2O5
Molecular Weight314.73 g/mol
Exact Mass314.07
IUPAC Namemethyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C13H15ClN2O5/c1-7(2)11(13(18)21-3)15-12(17)8-4-9(14)6-10(5-8)16(19)20/h4-7,11H,1-3H3,(H,15,17)
InChIKeyHGQHMGIGNOQBIN-UHFFFAOYSA-N
XLogP2.18
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.18
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

methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
CID 11759213
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
methyl 2-[(3-bromo-5-chlorobenzoyl)amino]-3-methylbutanoate
CID 103827001
3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304415
methyl (2S,3S)-2-[(3,5-dichlorobenzoyl)amino]-3-hydroxybutanoate
CID 124571933
3-chloro-N-(5-hydroxypentan-2-yl)-5-nitrobenzamide
CID 81002754
3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 106154909
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 103850791
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide
CID 106355593
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate (CID 78993944) is methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is HGQHMGIGNOQBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O5/c1-7(2)11(13(18)21-3)15-12(17)8-4-9(14)6-10(5-8)16(19)20/h4-7,11H,1-3H3,(H,15,17).
What are the key properties of methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate?
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 314.73 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 78993944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).