2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid

C12H12N2O5 — CID 43471761

IUPAC2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1OCC(=O)NCC#N
InChIInChI=1S/C12H12N2O5/c1-18-9-4-2-3-8(12(16)17)11(9)19-7-10(15)14-6-5-13/h2-4H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyJYSYGAVVUUZJQA-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.41
Rot. Bonds6

About 2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid

2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid (PubChem CID 43471761) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid
PubChem CID43471761
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1OCC(=O)NCC#N
InChIInChI=1S/C12H12N2O5/c1-18-9-4-2-3-8(12(16)17)11(9)19-7-10(15)14-6-5-13/h2-4H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyJYSYGAVVUUZJQA-UHFFFAOYSA-N
XLogP0.41
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methoxybenzoic acid
CID 43471767
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
3-methoxy-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 61379229
2-(2-acetylphenoxy)-N-(cyanomethyl)acetamide
CID 24701029
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
3-[2-(cyanomethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 61380031
3,5-dichloro-2-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 43516070
N-(cyanomethyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
CID 43516619
2-(4-amino-2-methoxyphenoxy)-N-(cyanomethyl)acetamide
CID 62109940
2-(2-amino-6-chlorophenoxy)-N-(cyanomethyl)acetamide
CID 107715955
[2-(cyanomethylamino)-2-oxoethyl] 2-amino-6-methoxybenzoate
CID 81414455
2-amino-5-[2-(cyanomethylamino)-2-oxoethoxy]benzoic acid
CID 107076873

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid?
The IUPAC name of 2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid (CID 43471761) is 2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid?
The canonical SMILES for 2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid is COc1cccc(C(=O)O)c1OCC(=O)NCC#N.
What is the InChIKey of 2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid?
The InChIKey is JYSYGAVVUUZJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-18-9-4-2-3-8(12(16)17)11(9)19-7-10(15)14-6-5-13/h2-4H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid?
2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid has a molecular weight of 264.24 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyanomethylamino)-2-oxoethoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 43471761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).