ethyl 4-(azanylidyne(113C)methyl)benzoate

C10H9NO2 — CID 10442221

IUPACethyl 4-(azanylidyne(113C)methyl)benzoate
SMILESCCOC(=O)c1ccc([13C]#N)cc1
InChIInChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3/i7+1
InChIKeyJLSSWDFCYXSLQX-CDYZYAPPSA-N
MW176.18 g/mol
LogP1.73
Rot. Bonds2

About ethyl 4-(azanylidyne(113C)methyl)benzoate

ethyl 4-(azanylidyne(113C)methyl)benzoate (PubChem CID 10442221) has the molecular formula C10H9NO2 and a molecular weight of 176.18 g/mol. Its IUPAC name is ethyl 4-(azanylidyne(113C)methyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(azanylidyne(113C)methyl)benzoate
PubChem CID10442221
Molecular FormulaC10H9NO2
Molecular Weight176.18 g/mol
Exact Mass176.07
IUPAC Nameethyl 4-(azanylidyne(113C)methyl)benzoate
SMILESCCOC(=O)c1ccc([13C]#N)cc1
InChIInChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3/i7+1
InChIKeyJLSSWDFCYXSLQX-CDYZYAPPSA-N
XLogP1.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4-(5-cyano-2-methylphenyl)benzoate
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ethyl 4-(3-cyanophenyl)benzoate
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ethyl 4-[3-(4-cyanophenyl)propanoylamino]benzoate
CID 41484605
[2-(ethylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2592389
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(azanylidyne(113C)methyl)benzoate?
The IUPAC name of ethyl 4-(azanylidyne(113C)methyl)benzoate (CID 10442221) is ethyl 4-(azanylidyne(113C)methyl)benzoate.
What is the SMILES notation for ethyl 4-(azanylidyne(113C)methyl)benzoate?
The canonical SMILES for ethyl 4-(azanylidyne(113C)methyl)benzoate is CCOC(=O)c1ccc([13C]#N)cc1.
What is the InChIKey of ethyl 4-(azanylidyne(113C)methyl)benzoate?
The InChIKey is JLSSWDFCYXSLQX-CDYZYAPPSA-N. The full InChI is InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3/i7+1.
What are the key properties of ethyl 4-(azanylidyne(113C)methyl)benzoate?
ethyl 4-(azanylidyne(113C)methyl)benzoate has a molecular weight of 176.18 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(azanylidyne(113C)methyl)benzoate is sourced from PubChem (CID 10442221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).