3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid

C12H11IN2O4 — CID 114103613

IUPAC3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid
SMILESN#CCCNC(=O)COc1cc(C(=O)O)ccc1I
InChIInChI=1S/C12H11IN2O4/c13-9-3-2-8(12(17)18)6-10(9)19-7-11(16)15-5-1-4-14/h2-3,6H,1,5,7H2,(H,15,16)(H,17,18)
InChIKeyOLWAGLPNWAGGHH-UHFFFAOYSA-N
MW374.13 g/mol
LogP1.40
Rot. Bonds6

About 3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid

3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid (PubChem CID 114103613) has the molecular formula C12H11IN2O4 and a molecular weight of 374.13 g/mol. Its IUPAC name is 3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid.

Molecular Properties

Compound Name3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid
PubChem CID114103613
Molecular FormulaC12H11IN2O4
Molecular Weight374.13 g/mol
Exact Mass373.98
IUPAC Name3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid
SMILESN#CCCNC(=O)COc1cc(C(=O)O)ccc1I
InChIInChI=1S/C12H11IN2O4/c13-9-3-2-8(12(17)18)6-10(9)19-7-11(16)15-5-1-4-14/h2-3,6H,1,5,7H2,(H,15,16)(H,17,18)
InChIKeyOLWAGLPNWAGGHH-UHFFFAOYSA-N
XLogP1.40
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.13
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3-fluorobenzoic acid
CID 107689846
4-[2-(2-cyanoethylamino)-2-oxoethoxy]-3,5-dimethylbenzoic acid
CID 28932954
2-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-methylbenzoic acid
CID 60712950
methyl 3-amino-4-[2-(2-cyanoethylamino)-2-oxoethoxy]benzoate
CID 43380279
3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
CID 28898071
4-iodo-3-propoxybenzoic acid
CID 68960644
2-(2-amino-4-methylphenoxy)-N-(2-cyanoethyl)acetamide
CID 61313604
N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854138
N-(2-cyanoethyl)-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 78909836
N-(2-cyanoethyl)-2-[4-(hydroxymethyl)-2-(trifluoromethyl)phenoxy]acetamide
CID 63320403
2-(4-chloro-2-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 39050836
5-[2-(2-cyanoethylamino)-2-oxoethoxy]pyridine-2-carboxylic acid
CID 79795043

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid?
The IUPAC name of 3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid (CID 114103613) is 3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid.
What is the SMILES notation for 3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid?
The canonical SMILES for 3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid is N#CCCNC(=O)COc1cc(C(=O)O)ccc1I.
What is the InChIKey of 3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid?
The InChIKey is OLWAGLPNWAGGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O4/c13-9-3-2-8(12(17)18)6-10(9)19-7-11(16)15-5-1-4-14/h2-3,6H,1,5,7H2,(H,15,16)(H,17,18).
What are the key properties of 3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid?
3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid has a molecular weight of 374.13 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyanoethylamino)-2-oxoethoxy]-4-iodobenzoic acid is sourced from PubChem (CID 114103613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).