3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid

C7H7NO2 — CID 76973010

IUPAC3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
SMILESN[13c]1[13cH][13cH][13cH][13c](C(=O)O)[13cH]1
InChIInChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyXFDUHJPVQKIXHO-IDEBNGHGSA-N
MW143.09 g/mol
LogP0.97
Rot. Bonds1

About 3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid

3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid (PubChem CID 76973010) has the molecular formula C7H7NO2 and a molecular weight of 143.09 g/mol. Its IUPAC name is 3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid.

Molecular Properties

Compound Name3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
PubChem CID76973010
Molecular FormulaC7H7NO2
Molecular Weight143.09 g/mol
Exact Mass143.07
IUPAC Name3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
SMILESN[13c]1[13cH][13cH][13cH][13c](C(=O)O)[13cH]1
InChIInChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKeyXFDUHJPVQKIXHO-IDEBNGHGSA-N
XLogP0.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.09
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid?
The IUPAC name of 3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid (CID 76973010) is 3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid.
What is the SMILES notation for 3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid?
The canonical SMILES for 3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid is N[13c]1[13cH][13cH][13cH][13c](C(=O)O)[13cH]1.
What is the InChIKey of 3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid?
The InChIKey is XFDUHJPVQKIXHO-IDEBNGHGSA-N. The full InChI is InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1.
What are the key properties of 3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid?
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid has a molecular weight of 143.09 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid is sourced from PubChem (CID 76973010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).