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

C12H14N2O5 — CID 60638962

IUPACmethyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H14N2O5/c1-7-9(5-4-6-10(7)14(17)18)11(15)13-8(2)12(16)19-3/h4-6,8H,1-3H3,(H,13,15)
InChIKeyQCALSCLDGAQVBU-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.19
Rot. Bonds4

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

methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate (PubChem CID 60638962) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
PubChem CID60638962
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H14N2O5/c1-7-9(5-4-6-10(7)14(17)18)11(15)13-8(2)12(16)19-3/h4-6,8H,1-3H3,(H,13,15)
InChIKeyQCALSCLDGAQVBU-UHFFFAOYSA-N
XLogP1.19
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.19
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

methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
CID 7299498
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
CID 61120058
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 17329397
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-(1-bromo-3-methylbutan-2-yl)-2-methyl-3-nitrobenzamide
CID 113276013
N-(methoxymethoxy)-2-methyl-3-nitrobenzamide
CID 110495565
2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 18823108
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate (CID 60638962) is methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate is COC(=O)C(C)NC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate?
The InChIKey is QCALSCLDGAQVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-7-9(5-4-6-10(7)14(17)18)11(15)13-8(2)12(16)19-3/h4-6,8H,1-3H3,(H,13,15).
What are the key properties of methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate?
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate has a molecular weight of 266.25 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 60638962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).