benzamide;3-ethoxy-3-oxopropanoic acid

C12H15NO5 — CID 174904101

IUPACbenzamide;3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)CC(=O)O.NC(=O)c1ccccc1
InChIInChI=1S/C7H7NO.C5H8O4/c8-7(9)6-4-2-1-3-5-6;1-2-9-5(8)3-4(6)7/h1-5H,(H2,8,9);2-3H2,1H3,(H,6,7)
InChIKeyADRQVCOOUUCUKV-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.81
Rot. Bonds4

About benzamide;3-ethoxy-3-oxopropanoic acid

benzamide;3-ethoxy-3-oxopropanoic acid (PubChem CID 174904101) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is benzamide;3-ethoxy-3-oxopropanoic acid.

Molecular Properties

Compound Namebenzamide;3-ethoxy-3-oxopropanoic acid
PubChem CID174904101
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namebenzamide;3-ethoxy-3-oxopropanoic acid
SMILESCCOC(=O)CC(=O)O.NC(=O)c1ccccc1
InChIInChI=1S/C7H7NO.C5H8O4/c8-7(9)6-4-2-1-3-5-6;1-2-9-5(8)3-4(6)7/h1-5H,(H2,8,9);2-3H2,1H3,(H,6,7)
InChIKeyADRQVCOOUUCUKV-UHFFFAOYSA-N
XLogP0.81
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 6332799
CID 6332799
benzamide;ethyl carbonochloridate;hydrochloride
CID 174390729
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
ethyl 4-methyl-3-phenylpent-3-enoate
CID 14521609
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
benzamide;N-propylhydroxylamine
CID 175949040
benzamide;1,4-diethoxybenzene
CID 162120306
ethyl 3-anilino-3-oxopropanoate
CID 3016808
ethyl 3-anilinopropanoate
CID 10910393

Frequently Asked Questions

What is the IUPAC name of benzamide;3-ethoxy-3-oxopropanoic acid?
The IUPAC name of benzamide;3-ethoxy-3-oxopropanoic acid (CID 174904101) is benzamide;3-ethoxy-3-oxopropanoic acid.
What is the SMILES notation for benzamide;3-ethoxy-3-oxopropanoic acid?
The canonical SMILES for benzamide;3-ethoxy-3-oxopropanoic acid is CCOC(=O)CC(=O)O.NC(=O)c1ccccc1.
What is the InChIKey of benzamide;3-ethoxy-3-oxopropanoic acid?
The InChIKey is ADRQVCOOUUCUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO.C5H8O4/c8-7(9)6-4-2-1-3-5-6;1-2-9-5(8)3-4(6)7/h1-5H,(H2,8,9);2-3H2,1H3,(H,6,7).
What are the key properties of benzamide;3-ethoxy-3-oxopropanoic acid?
benzamide;3-ethoxy-3-oxopropanoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;3-ethoxy-3-oxopropanoic acid is sourced from PubChem (CID 174904101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).