3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid

C11H8Cl2N2O4 — CID 43516070

IUPAC3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
SMILESN#CCNC(=O)COc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C11H8Cl2N2O4/c12-6-3-7(11(17)18)10(8(13)4-6)19-5-9(16)15-2-1-14/h3-4H,2,5H2,(H,15,16)(H,17,18)
InChIKeyHUMUKIHTPVIAIF-UHFFFAOYSA-N
MW303.10 g/mol
LogP1.71
Rot. Bonds5

About 3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid

3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid (PubChem CID 43516070) has the molecular formula C11H8Cl2N2O4 and a molecular weight of 303.10 g/mol. Its IUPAC name is 3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
PubChem CID43516070
Molecular FormulaC11H8Cl2N2O4
Molecular Weight303.10 g/mol
Exact Mass301.99
IUPAC Name3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
SMILESN#CCNC(=O)COc1c(Cl)cc(Cl)cc1C(=O)O
InChIInChI=1S/C11H8Cl2N2O4/c12-6-3-7(11(17)18)10(8(13)4-6)19-5-9(16)15-2-1-14/h3-4H,2,5H2,(H,15,16)(H,17,18)
InChIKeyHUMUKIHTPVIAIF-UHFFFAOYSA-N
XLogP1.71
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.10
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-2-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoic acid
CID 43516130
N-(cyanomethyl)-2-[2,4-dichloro-6-(propylaminomethyl)phenoxy]acetamide
CID 60888684
N-prop-2-ynyl-2-(2,4,6-trichlorophenoxy)acetamide
CID 79502063
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
2-(2-amino-6-bromo-4-chlorophenoxy)-N-(cyanomethyl)acetamide
CID 43379165
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666010
2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 43471761
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666924
2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 107076873
2-(2-amino-6-chlorophenoxy)-N-(cyanomethyl)acetamide
CID 107715955
3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
CID 28898071
4-[2-(cyanomethylamino)-2-oxoethoxy]-2-fluorobenzoic acid
CID 107675288

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid (CID 43516070) is 3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid is N#CCNC(=O)COc1c(Cl)cc(Cl)cc1C(=O)O.
What is the InChIKey of 3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid?
The InChIKey is HUMUKIHTPVIAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O4/c12-6-3-7(11(17)18)10(8(13)4-6)19-5-9(16)15-2-1-14/h3-4H,2,5H2,(H,15,16)(H,17,18).
What are the key properties of 3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid?
3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid has a molecular weight of 303.10 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 43516070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).