2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine

C13H14ClN5 — CID 79294750

IUPAC2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine
SMILESCC(Cl)c1nc2cccnc2n1Cc1nccn1C
InChIInChI=1S/C13H14ClN5/c1-9(14)12-17-10-4-3-5-16-13(10)19(12)8-11-15-6-7-18(11)2/h3-7,9H,8H2,1-2H3
InChIKeyBTNNMEGOEYDNRI-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.51
Rot. Bonds3

About 2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine

2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine (PubChem CID 79294750) has the molecular formula C13H14ClN5 and a molecular weight of 275.74 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine
PubChem CID79294750
Molecular FormulaC13H14ClN5
Molecular Weight275.74 g/mol
Exact Mass275.09
IUPAC Name2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine
SMILESCC(Cl)c1nc2cccnc2n1Cc1nccn1C
InChIInChI=1S/C13H14ClN5/c1-9(14)12-17-10-4-3-5-16-13(10)19(12)8-11-15-6-7-18(11)2/h3-7,9H,8H2,1-2H3
InChIKeyBTNNMEGOEYDNRI-UHFFFAOYSA-N
XLogP2.51
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine (CID 79294750) is 2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine is CC(Cl)c1nc2cccnc2n1Cc1nccn1C.
What is the InChIKey of 2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine?
The InChIKey is BTNNMEGOEYDNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5/c1-9(14)12-17-10-4-3-5-16-13(10)19(12)8-11-15-6-7-18(11)2/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine?
2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine has a molecular weight of 275.74 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-[(1-methylimidazol-2-yl)methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 79294750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).