3-(azanylidyne(113C)methyl)(13C)benzoic acid

C8H5NO2 — CID 76973042

IUPAC3-(azanylidyne(113C)methyl)(13C)benzoic acid
SMILESN#[13C]c1cccc(C(=O)O)c1
InChIInChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)/i5+1
InChIKeyGYLKKXHEIIFTJH-HOSYLAQJSA-N
MW148.13 g/mol
LogP1.26
Rot. Bonds1

About 3-(azanylidyne(113C)methyl)(13C)benzoic acid

3-(azanylidyne(113C)methyl)(13C)benzoic acid (PubChem CID 76973042) has the molecular formula C8H5NO2 and a molecular weight of 148.13 g/mol. Its IUPAC name is 3-(azanylidyne(113C)methyl)(13C)benzoic acid.

Molecular Properties

Compound Name3-(azanylidyne(113C)methyl)(13C)benzoic acid
PubChem CID76973042
Molecular FormulaC8H5NO2
Molecular Weight148.13 g/mol
Exact Mass148.04
IUPAC Name3-(azanylidyne(113C)methyl)(13C)benzoic acid
SMILESN#[13C]c1cccc(C(=O)O)c1
InChIInChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)/i5+1
InChIKeyGYLKKXHEIIFTJH-HOSYLAQJSA-N
XLogP1.26
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.13
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyanobenzoic acid;silver
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3-ethynylbenzoic acid
CID 15897047
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
N,N-ditert-butyl-3-cyanobenzamide
CID 59614204
4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 171483257
3-(3-aminopropanoyl)benzonitrile
CID 117277123
6-[(3-cyanobenzoyl)amino]pyridine-3-carboxylic acid
CID 61319190
(3Z)-3-(3-cyanophenyl)-3-hydroxyiminopropanoic acid
CID 170871603

Frequently Asked Questions

What is the IUPAC name of 3-(azanylidyne(113C)methyl)(13C)benzoic acid?
The IUPAC name of 3-(azanylidyne(113C)methyl)(13C)benzoic acid (CID 76973042) is 3-(azanylidyne(113C)methyl)(13C)benzoic acid.
What is the SMILES notation for 3-(azanylidyne(113C)methyl)(13C)benzoic acid?
The canonical SMILES for 3-(azanylidyne(113C)methyl)(13C)benzoic acid is N#[13C]c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(azanylidyne(113C)methyl)(13C)benzoic acid?
The InChIKey is GYLKKXHEIIFTJH-HOSYLAQJSA-N. The full InChI is InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)/i5+1.
What are the key properties of 3-(azanylidyne(113C)methyl)(13C)benzoic acid?
3-(azanylidyne(113C)methyl)(13C)benzoic acid has a molecular weight of 148.13 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azanylidyne(113C)methyl)(13C)benzoic acid is sourced from PubChem (CID 76973042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).