methyl 4-(azanylidyne(114C)methyl)benzoate

C9H7NO2 — CID 10012217

IUPACmethyl 4-(azanylidyne(114C)methyl)benzoate
SMILESCOC(=O)c1ccc([14C]#N)cc1
InChIInChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3/i6+2
InChIKeyKKZMIDYKRKGJHG-ZQBYOMGUSA-N
MW163.15 g/mol
LogP1.34
Rot. Bonds1

About methyl 4-(azanylidyne(114C)methyl)benzoate

methyl 4-(azanylidyne(114C)methyl)benzoate (PubChem CID 10012217) has the molecular formula C9H7NO2 and a molecular weight of 163.15 g/mol. Its IUPAC name is methyl 4-(azanylidyne(114C)methyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(azanylidyne(114C)methyl)benzoate
PubChem CID10012217
Molecular FormulaC9H7NO2
Molecular Weight163.15 g/mol
Exact Mass163.05
IUPAC Namemethyl 4-(azanylidyne(114C)methyl)benzoate
SMILESCOC(=O)c1ccc([14C]#N)cc1
InChIInChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3/i6+2
InChIKeyKKZMIDYKRKGJHG-ZQBYOMGUSA-N
XLogP1.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.15
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
sodium 4-methoxycarbonylbenzenethiolate
CID 102377874
methyl benzoate;hydrate
CID 141218240
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
CID 157228504
CID 157228504
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
CID 67391169
CID 67391169
CID 131861804
CID 131861804

Frequently Asked Questions

What is the IUPAC name of methyl 4-(azanylidyne(114C)methyl)benzoate?
The IUPAC name of methyl 4-(azanylidyne(114C)methyl)benzoate (CID 10012217) is methyl 4-(azanylidyne(114C)methyl)benzoate.
What is the SMILES notation for methyl 4-(azanylidyne(114C)methyl)benzoate?
The canonical SMILES for methyl 4-(azanylidyne(114C)methyl)benzoate is COC(=O)c1ccc([14C]#N)cc1.
What is the InChIKey of methyl 4-(azanylidyne(114C)methyl)benzoate?
The InChIKey is KKZMIDYKRKGJHG-ZQBYOMGUSA-N. The full InChI is InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3/i6+2.
What are the key properties of methyl 4-(azanylidyne(114C)methyl)benzoate?
methyl 4-(azanylidyne(114C)methyl)benzoate has a molecular weight of 163.15 g/mol, XLogP of 1.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(azanylidyne(114C)methyl)benzoate is sourced from PubChem (CID 10012217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).