methyl 3-(4-acetamido-3-nitrophenyl)propanoate

C12H14N2O5 — CID 69217638

IUPACmethyl 3-(4-acetamido-3-nitrophenyl)propanoate
SMILESCOC(=O)CCc1ccc(NC(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-8(15)13-10-5-3-9(4-6-12(16)19-2)7-11(10)14(17)18/h3,5,7H,4,6H2,1-2H3,(H,13,15)
InChIKeyOYYCYKKUXUTERM-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.66
Rot. Bonds5

About methyl 3-(4-acetamido-3-nitrophenyl)propanoate

methyl 3-(4-acetamido-3-nitrophenyl)propanoate (PubChem CID 69217638) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 3-(4-acetamido-3-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-acetamido-3-nitrophenyl)propanoate
PubChem CID69217638
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl 3-(4-acetamido-3-nitrophenyl)propanoate
SMILESCOC(=O)CCc1ccc(NC(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c1-8(15)13-10-5-3-9(4-6-12(16)19-2)7-11(10)14(17)18/h3,5,7H,4,6H2,1-2H3,(H,13,15)
InChIKeyOYYCYKKUXUTERM-UHFFFAOYSA-N
XLogP1.66
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.66
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

ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate
CID 139892263
methyl 3-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785649
methyl 3-(4,5-difluoro-2-nitroanilino)propanoate
CID 112751953
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
ethyl 3-(3-methyl-4-nitrophenyl)propanoate
CID 174727646
methyl 3-[4-[2-(3-nitrophenyl)ethynyl]phenyl]propanoate
CID 58319122
N-(4-butyl-2-nitrophenyl)-2-chloropropanamide
CID 11580076
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-(4-methoxyphenyl)propanoate
CID 46795182
N-[2-nitro-4-[(4-phenylpiperazin-1-yl)methyl]phenyl]acetamide
CID 11002720

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-acetamido-3-nitrophenyl)propanoate?
The IUPAC name of methyl 3-(4-acetamido-3-nitrophenyl)propanoate (CID 69217638) is methyl 3-(4-acetamido-3-nitrophenyl)propanoate.
What is the SMILES notation for methyl 3-(4-acetamido-3-nitrophenyl)propanoate?
The canonical SMILES for methyl 3-(4-acetamido-3-nitrophenyl)propanoate is COC(=O)CCc1ccc(NC(C)=O)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-acetamido-3-nitrophenyl)propanoate?
The InChIKey is OYYCYKKUXUTERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-8(15)13-10-5-3-9(4-6-12(16)19-2)7-11(10)14(17)18/h3,5,7H,4,6H2,1-2H3,(H,13,15).
What are the key properties of methyl 3-(4-acetamido-3-nitrophenyl)propanoate?
methyl 3-(4-acetamido-3-nitrophenyl)propanoate has a molecular weight of 266.25 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-acetamido-3-nitrophenyl)propanoate is sourced from PubChem (CID 69217638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).