2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid

C11H12ClNO4 — CID 58135098

IUPAC2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid
SMILESCc1c(Cl)cccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H12ClNO4/c1-7-8(12)3-2-4-9(7)13(5-10(14)15)6-11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyBOJBIABGHDVCHE-UHFFFAOYSA-N
MW257.67 g/mol
LogP1.62
Rot. Bonds5

About 2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid

2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid (PubChem CID 58135098) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid
PubChem CID58135098
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid
SMILESCc1c(Cl)cccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C11H12ClNO4/c1-7-8(12)3-2-4-9(7)13(5-10(14)15)6-11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyBOJBIABGHDVCHE-UHFFFAOYSA-N
XLogP1.62
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)anilino]acetic acid;ethane
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3-(3-chloro-2-methyl-N-pentylanilino)-2-methylpropanoic acid
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2-[N-(2-carboxyethyl)-3-chloro-2-methylanilino]propanoic acid
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3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid
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2-(3-chloro-2-methyl-N-naphthalen-2-ylsulfonylanilino)acetic acid
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2-(N-(3-chloro-2-methylbenzoyl)anilino)acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid (CID 58135098) is 2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid is Cc1c(Cl)cccc1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid?
The InChIKey is BOJBIABGHDVCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-7-8(12)3-2-4-9(7)13(5-10(14)15)6-11(16)17/h2-4H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid?
2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid has a molecular weight of 257.67 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-3-chloro-2-methylanilino]acetic acid is sourced from PubChem (CID 58135098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).