(E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid

C14H14ClN3O3 — CID 175517332

IUPAC(E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2nc(CCl)n(CC3CCO3)c2n1
InChIInChI=1S/C14H14ClN3O3/c15-7-12-17-11-3-1-9(2-4-13(19)20)16-14(11)18(12)8-10-5-6-21-10/h1-4,10H,5-8H2,(H,19,20)/b4-2+
InChIKeyYMQUKDVVWOUQDH-DUXPYHPUSA-N
MW307.74 g/mol
LogP2.06
Rot. Bonds5

About (E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid

(E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid (PubChem CID 175517332) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is (E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
PubChem CID175517332
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name(E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2nc(CCl)n(CC3CCO3)c2n1
InChIInChI=1S/C14H14ClN3O3/c15-7-12-17-11-3-1-9(2-4-13(19)20)16-14(11)18(12)8-10-5-6-21-10/h1-4,10H,5-8H2,(H,19,20)/b4-2+
InChIKeyYMQUKDVVWOUQDH-DUXPYHPUSA-N
XLogP2.06
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylate
CID 167021359
2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid
CID 174208014
2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid
CID 175517448
(E)-3-[2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
CID 177267712
(E)-3-[2-[[4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid
CID 170938248
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide
CID 170428209
2-[(1S)-1-chloroethyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 175368028
(E)-3-[5-nitro-6-(oxetan-2-ylmethylamino)-2-pyridinyl]prop-2-enoic acid
CID 175517520
2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
(E)-3-[2-formyl-5-methyl-3-[[(2S)-oxetan-2-yl]methyl]imidazol-4-yl]prop-2-enoic acid
CID 174191410
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid (CID 175517332) is (E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2nc(CCl)n(CC3CCO3)c2n1.
What is the InChIKey of (E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid?
The InChIKey is YMQUKDVVWOUQDH-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c15-7-12-17-11-3-1-9(2-4-13(19)20)16-14(11)18(12)8-10-5-6-21-10/h1-4,10H,5-8H2,(H,19,20)/b4-2+.
What are the key properties of (E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid?
(E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid has a molecular weight of 307.74 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 175517332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).