2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid

C11H11ClN2O5 — CID 22466164

IUPAC2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid
SMILESCCN(N)C(=O)c1c(Cl)cccc1OC(=O)C(=O)O
InChIInChI=1S/C11H11ClN2O5/c1-2-14(13)9(15)8-6(12)4-3-5-7(8)19-11(18)10(16)17/h3-5H,2,13H2,1H3,(H,16,17)
InChIKeyNXXXOTHSZUFIHI-UHFFFAOYSA-N
MW286.67 g/mol
LogP0.67
Rot. Bonds3

About 2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid

2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid (PubChem CID 22466164) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is 2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid
PubChem CID22466164
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid
SMILESCCN(N)C(=O)c1c(Cl)cccc1OC(=O)C(=O)O
InChIInChI=1S/C11H11ClN2O5/c1-2-14(13)9(15)8-6(12)4-3-5-7(8)19-11(18)10(16)17/h3-5H,2,13H2,1H3,(H,16,17)
InChIKeyNXXXOTHSZUFIHI-UHFFFAOYSA-N
XLogP0.67
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-acetyl-3-chlorophenyl) N,N-diethylcarbamate
CID 10945491
2-(2-chloro-6-methoxyphenyl)-2-oxoacetic acid
CID 117305827
2-chloro-6-(ethoxymethoxy)benzoic acid
CID 114320348
N,N-bis[(2R)-butan-2-yl]-2,6-dichlorobenzamide
CID 903787
ethyl 3-(2,6-dichlorophenyl)-3-hydroxyprop-2-enoate
CID 169410059
2-(2-methoxyphenoxy)-2-oxoacetic acid
CID 14886364
ethyl (Z)-3-amino-2-[amino(cyclopropyl)amino]-3-(2,6-dichlorophenyl)prop-2-enoate
CID 142545475
2-(2-carbamoyl-3-chloro-N-ethylanilino)acetic acid
CID 55079550
1-(2-chloro-6-methoxyphenyl)ethanone
CID 71464357
2-amino-6-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethylbenzamide
CID 103187354
2-chloro-6-(2,5-dimethylphenoxy)benzoic acid
CID 29037319
2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid
CID 113276812

Frequently Asked Questions

What is the IUPAC name of 2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid?
The IUPAC name of 2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid (CID 22466164) is 2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid?
The canonical SMILES for 2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid is CCN(N)C(=O)c1c(Cl)cccc1OC(=O)C(=O)O.
What is the InChIKey of 2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid?
The InChIKey is NXXXOTHSZUFIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c1-2-14(13)9(15)8-6(12)4-3-5-7(8)19-11(18)10(16)17/h3-5H,2,13H2,1H3,(H,16,17).
What are the key properties of 2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid?
2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid has a molecular weight of 286.67 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[amino(ethyl)carbamoyl]-3-chlorophenoxy]-2-oxoacetic acid is sourced from PubChem (CID 22466164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).