methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate

C13H16ClN3O2 — CID 81136308

IUPACmethyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate
SMILESCOC(=O)CCn1c(C(C)Cl)nc2ccc(C)nc21
InChIInChI=1S/C13H16ClN3O2/c1-8-4-5-10-13(15-8)17(7-6-11(18)19-3)12(16-10)9(2)14/h4-5,9H,6-7H2,1-3H3
InChIKeyXVGFVNSLFDKBKL-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.60
Rot. Bonds4

About methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate

methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate (PubChem CID 81136308) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate
PubChem CID81136308
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Namemethyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate
SMILESCOC(=O)CCn1c(C(C)Cl)nc2ccc(C)nc21
InChIInChI=1S/C13H16ClN3O2/c1-8-4-5-10-13(15-8)17(7-6-11(18)19-3)12(16-10)9(2)14/h4-5,9H,6-7H2,1-3H3
InChIKeyXVGFVNSLFDKBKL-UHFFFAOYSA-N
XLogP2.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553094
2-(1-chloroethyl)-5-methyl-3-(5,5,5-trifluoropentyl)imidazo[4,5-b]pyridine
CID 115521108
methyl 2-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]-3-methylbutanoate
CID 81140169
2-(1-chloroethyl)-5-methyl-3-(pyridin-4-ylmethyl)imidazo[4,5-b]pyridine
CID 81135454
ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 62535237
2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine
CID 81141754
2-(1-chloroethyl)-5-methoxy-3-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridine
CID 115322892
2-(1-chloroethyl)-5-methyl-3-[(1-methylcyclobutyl)methyl]imidazo[4,5-b]pyridine
CID 114109042
4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one
CID 82334571
2-(1-chloroethyl)-5-methyl-3-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridine
CID 81135521
4-[[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]methyl]-2-methyl-1,3-thiazole
CID 81135612
2-(1-chloroethyl)-5-methyl-3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136372

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate?
The IUPAC name of methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate (CID 81136308) is methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate is COC(=O)CCn1c(C(C)Cl)nc2ccc(C)nc21.
What is the InChIKey of methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate?
The InChIKey is XVGFVNSLFDKBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-8-4-5-10-13(15-8)17(7-6-11(18)19-3)12(16-10)9(2)14/h4-5,9H,6-7H2,1-3H3.
What are the key properties of methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate?
methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate has a molecular weight of 281.74 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate is sourced from PubChem (CID 81136308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).