4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile

C15H11ClN4O — CID 104849674

IUPAC4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1-n1c(CCl)nc2cccnc21
InChIInChI=1S/C15H11ClN4O/c1-21-13-7-10(9-17)4-5-12(13)20-14(8-16)19-11-3-2-6-18-15(11)20/h2-7H,8H2,1H3
InChIKeyQLOXSBXAZXVUTJ-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.04
Rot. Bonds3

About 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile

4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile (PubChem CID 104849674) has the molecular formula C15H11ClN4O and a molecular weight of 298.73 g/mol. Its IUPAC name is 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile
PubChem CID104849674
Molecular FormulaC15H11ClN4O
Molecular Weight298.73 g/mol
Exact Mass298.06
IUPAC Name4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1-n1c(CCl)nc2cccnc21
InChIInChI=1S/C15H11ClN4O/c1-21-13-7-10(9-17)4-5-12(13)20-14(8-16)19-11-3-2-6-18-15(11)20/h2-7H,8H2,1H3
InChIKeyQLOXSBXAZXVUTJ-UHFFFAOYSA-N
XLogP3.04
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.04
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

2-(chloromethyl)-3-(2-methoxyphenyl)benzimidazole-5-carbonitrile
CID 104715332
2-(chloromethyl)-3-(2-methylphenyl)imidazo[4,5-b]pyridine
CID 79295003
2-(chloromethyl)-3-(2,4-difluorophenyl)imidazo[4,5-b]pyridine
CID 79289374
2-(chloromethyl)-3-(5-chloro-2-methylphenyl)imidazo[4,5-b]pyridine
CID 79289697
2-(chloromethyl)-3-(3,4-dimethylphenyl)imidazo[4,5-b]pyridine
CID 79293048
2-(chloromethyl)-3-(3-iodo-2-methylphenyl)imidazo[4,5-b]pyridine
CID 114257731
2-(chloromethyl)-3-(2-methoxyphenyl)-6-methylimidazo[4,5-b]pyridine
CID 79300997
3-chloro-4-[2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
CID 107809217
3-bromo-4-[6-chloro-2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]benzonitrile
CID 107791865
3-(2-bromo-5-chlorophenyl)-2-(chloromethyl)imidazo[4,5-b]pyridine
CID 81275001
3-methoxy-4-(2-methylimidazo[4,5-b]pyridin-3-yl)aniline
CID 82513959
3-(2-methoxyphenyl)-2-(3-methoxypropyl)imidazo[4,5-b]pyridine
CID 117159751

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile (CID 104849674) is 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1-n1c(CCl)nc2cccnc21.
What is the InChIKey of 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile?
The InChIKey is QLOXSBXAZXVUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O/c1-21-13-7-10(9-17)4-5-12(13)20-14(8-16)19-11-3-2-6-18-15(11)20/h2-7H,8H2,1H3.
What are the key properties of 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile?
4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile has a molecular weight of 298.73 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)imidazo[4,5-b]pyridin-3-yl]-3-methoxybenzonitrile is sourced from PubChem (CID 104849674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).