2-[N-(carboxymethyl)-3-chloroanilino]acetate

C10H9ClNO4- — CID 58908246

IUPAC2-[N-(carboxymethyl)-3-chloroanilino]acetate
SMILESO=C([O-])CN(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO4/c11-7-2-1-3-8(4-7)12(5-9(13)14)6-10(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-1
InChIKeyIWFBOZWDQWDDLK-UHFFFAOYSA-M
MW242.64 g/mol
LogP-0.02
Rot. Bonds5

About 2-[N-(carboxymethyl)-3-chloroanilino]acetate

2-[N-(carboxymethyl)-3-chloroanilino]acetate (PubChem CID 58908246) has the molecular formula C10H9ClNO4- and a molecular weight of 242.64 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-3-chloroanilino]acetate.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-3-chloroanilino]acetate
PubChem CID58908246
Molecular FormulaC10H9ClNO4-
Molecular Weight242.64 g/mol
Exact Mass242.02
IUPAC Name2-[N-(carboxymethyl)-3-chloroanilino]acetate
SMILESO=C([O-])CN(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C10H10ClNO4/c11-7-2-1-3-8(4-7)12(5-9(13)14)6-10(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-1
InChIKeyIWFBOZWDQWDDLK-UHFFFAOYSA-M
XLogP-0.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.64
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
CID 114525879
2-[N-[(3-bromofuran-2-yl)methyl]-3-chloroanilino]acetic acid
CID 106889515
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-(3-chloro-N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)acetic acid
CID 60833216
2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid
CID 104648423
2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid
CID 63402361
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
CID 65058188
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid
CID 61491179
2-[3-chloro-N-(oxolan-3-ylmethyl)anilino]acetic acid
CID 61311488
2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65058859

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-3-chloroanilino]acetate?
The IUPAC name of 2-[N-(carboxymethyl)-3-chloroanilino]acetate (CID 58908246) is 2-[N-(carboxymethyl)-3-chloroanilino]acetate.
What is the SMILES notation for 2-[N-(carboxymethyl)-3-chloroanilino]acetate?
The canonical SMILES for 2-[N-(carboxymethyl)-3-chloroanilino]acetate is O=C([O-])CN(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[N-(carboxymethyl)-3-chloroanilino]acetate?
The InChIKey is IWFBOZWDQWDDLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10ClNO4/c11-7-2-1-3-8(4-7)12(5-9(13)14)6-10(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/p-1.
What are the key properties of 2-[N-(carboxymethyl)-3-chloroanilino]acetate?
2-[N-(carboxymethyl)-3-chloroanilino]acetate has a molecular weight of 242.64 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-3-chloroanilino]acetate is sourced from PubChem (CID 58908246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).