ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate

C11H12N2O5 — CID 10658438

IUPACethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-2-18-11(15)10(14)12-7-8-4-3-5-9(6-8)13(16)17/h3-6H,2,7H2,1H3,(H,12,14)
InChIKeyWCNQZADUPBGGEW-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.77
Rot. Bonds4

About ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate

ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate (PubChem CID 10658438) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
PubChem CID10658438
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Nameethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-2-18-11(15)10(14)12-7-8-4-3-5-9(6-8)13(16)17/h3-6H,2,7H2,1H3,(H,12,14)
InChIKeyWCNQZADUPBGGEW-UHFFFAOYSA-N
XLogP0.77
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-[(3-nitrophenyl)methyl]butanamide
CID 47450320
ethyl 2-[(3-methylsulfanylphenyl)methylamino]-2-oxoacetate
CID 168950734
2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
ethyl 2-[2-[(3-nitrophenyl)methylcarbamoyl]anilino]acetate
CID 139690714
(2S)-2-amino-3-methyl-N-[(3-nitrophenyl)methyl]butanamide
CID 55084111
2-fluoro-N-[(3-nitrophenyl)methyl]acetamide
CID 174553789
2-nitro-N-[(3-nitrophenyl)methyl]acetamide
CID 12512112
N-[(3-nitrophenyl)methyl]but-2-enamide
CID 78978970
ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
2-(aminomethyl)-N-[(3-nitrophenyl)methyl]pentanamide
CID 65227942
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide
CID 79519883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate (CID 10658438) is ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate is CCOC(=O)C(=O)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate?
The InChIKey is WCNQZADUPBGGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-2-18-11(15)10(14)12-7-8-4-3-5-9(6-8)13(16)17/h3-6H,2,7H2,1H3,(H,12,14).
What are the key properties of ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate?
ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate has a molecular weight of 252.23 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-nitrophenyl)methylamino]-2-oxoacetate is sourced from PubChem (CID 10658438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).