2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid

C9H7Cl2NO3 — CID 72736424

IUPAC2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid
SMILESO=[13C](O)[13CH2]N[13C](=O)[13c]1[13cH][13c](Cl)[13cH][13cH][13c]1Cl
InChIInChI=1S/C9H7Cl2NO3/c10-5-1-2-7(11)6(3-5)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1
InChIKeyHKUAUZSWGMQPOK-RIQGLZQJSA-N
MW257.00 g/mol
LogP1.81
Rot. Bonds3

About 2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid

2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid (PubChem CID 72736424) has the molecular formula C9H7Cl2NO3 and a molecular weight of 257.00 g/mol. Its IUPAC name is 2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid
PubChem CID72736424
Molecular FormulaC9H7Cl2NO3
Molecular Weight257.00 g/mol
Exact Mass256.01
IUPAC Name2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid
SMILESO=[13C](O)[13CH2]N[13C](=O)[13c]1[13cH][13c](Cl)[13cH][13cH][13c]1Cl
InChIInChI=1S/C9H7Cl2NO3/c10-5-1-2-7(11)6(3-5)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1
InChIKeyHKUAUZSWGMQPOK-RIQGLZQJSA-N
XLogP1.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.00
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid (CID 72736424) is 2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid is O=[13C](O)[13CH2]N[13C](=O)[13c]1[13cH][13c](Cl)[13cH][13cH][13c]1Cl.
What is the InChIKey of 2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid?
The InChIKey is HKUAUZSWGMQPOK-RIQGLZQJSA-N. The full InChI is InChI=1S/C9H7Cl2NO3/c10-5-1-2-7(11)6(3-5)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1.
What are the key properties of 2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid?
2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid has a molecular weight of 257.00 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbonyl)amino]acetic acid is sourced from PubChem (CID 72736424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).