ethyl 2-[benzamidomethyl(nitroso)amino]acetate

C12H15N3O4 — CID 23238788

IUPACethyl 2-[benzamidomethyl(nitroso)amino]acetate
SMILESCCOC(=O)CN(CNC(=O)c1ccccc1)N=O
InChIInChI=1S/C12H15N3O4/c1-2-19-11(16)8-15(14-18)9-13-12(17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,17)
InChIKeyZVKCDZDKYDVYIR-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.92
Rot. Bonds7

About ethyl 2-[benzamidomethyl(nitroso)amino]acetate

ethyl 2-[benzamidomethyl(nitroso)amino]acetate (PubChem CID 23238788) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl 2-[benzamidomethyl(nitroso)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzamidomethyl(nitroso)amino]acetate
PubChem CID23238788
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Nameethyl 2-[benzamidomethyl(nitroso)amino]acetate
SMILESCCOC(=O)CN(CNC(=O)c1ccccc1)N=O
InChIInChI=1S/C12H15N3O4/c1-2-19-11(16)8-15(14-18)9-13-12(17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,17)
InChIKeyZVKCDZDKYDVYIR-UHFFFAOYSA-N
XLogP0.92
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxy-2-oxoethyl) 2-benzamidoacetate
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CID 54785078
ethyl 2-[ethyl-(4-phenoxybenzoyl)amino]acetate
CID 78902194
ethyl propanoate;2-[(4-phenylbenzoyl)amino]acetic acid
CID 143394399
N-(nitrosomethyl)benzamide
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ethyl 2-[benzylcarbamoyl(methyl)amino]acetate
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N-ethylbenzamide
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2-[bis(benzamidomethyl)amino]acetic acid
CID 12052296
CID 6332799
CID 6332799
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CID 7600976
ethyl 2-[[2-[benzoyl(methyl)amino]acetyl]amino]acetate
CID 47257628

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzamidomethyl(nitroso)amino]acetate?
The IUPAC name of ethyl 2-[benzamidomethyl(nitroso)amino]acetate (CID 23238788) is ethyl 2-[benzamidomethyl(nitroso)amino]acetate.
What is the SMILES notation for ethyl 2-[benzamidomethyl(nitroso)amino]acetate?
The canonical SMILES for ethyl 2-[benzamidomethyl(nitroso)amino]acetate is CCOC(=O)CN(CNC(=O)c1ccccc1)N=O.
What is the InChIKey of ethyl 2-[benzamidomethyl(nitroso)amino]acetate?
The InChIKey is ZVKCDZDKYDVYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-2-19-11(16)8-15(14-18)9-13-12(17)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,17).
What are the key properties of ethyl 2-[benzamidomethyl(nitroso)amino]acetate?
ethyl 2-[benzamidomethyl(nitroso)amino]acetate has a molecular weight of 265.27 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzamidomethyl(nitroso)amino]acetate is sourced from PubChem (CID 23238788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).