2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile

C12H12ClN3O — CID 158138746

IUPAC2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile
SMILESCOCCNc1cc(Cl)nc2c1C(C#N)=CC2
InChIInChI=1S/C12H12ClN3O/c1-17-5-4-15-10-6-11(13)16-9-3-2-8(7-14)12(9)10/h2,6H,3-5H2,1H3,(H,15,16)
InChIKeyFTRIDUHINHENJS-UHFFFAOYSA-N
MW249.70 g/mol
LogP2.26
Rot. Bonds4

About 2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile

2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile (PubChem CID 158138746) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile
PubChem CID158138746
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile
SMILESCOCCNc1cc(Cl)nc2c1C(C#N)=CC2
InChIInChI=1S/C12H12ClN3O/c1-17-5-4-15-10-6-11(13)16-9-3-2-8(7-14)12(9)10/h2,6H,3-5H2,1H3,(H,15,16)
InChIKeyFTRIDUHINHENJS-UHFFFAOYSA-N
XLogP2.26
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-chloro-N-(2-methoxyethyl)pyrimidin-4-amine
CID 80948792
6-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 154972841
3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile
CID 47214811
2-chloro-6-[(3-hydroxy-4-methoxybutyl)amino]pyridine-4-carbonitrile
CID 106248382
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
3-(2-methoxyethylamino)pyrazine-2-carbonitrile
CID 62671434
5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
CID 62494859
2,5-dichloro-N-(2-methoxyethyl)aniline
CID 28568177
2,5-dichloro-N-(2-methoxyethyl)-4-methylaniline
CID 104726849
6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 154972840
2-(2-methoxyethylamino)-5-(4-methylphenyl)benzonitrile
CID 125454931
2-chloro-6-(2-methoxyethoxy)pyridine-4-carbonitrile
CID 83073628

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile?
The IUPAC name of 2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile (CID 158138746) is 2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile.
What is the SMILES notation for 2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile?
The canonical SMILES for 2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile is COCCNc1cc(Cl)nc2c1C(C#N)=CC2.
What is the InChIKey of 2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile?
The InChIKey is FTRIDUHINHENJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-17-5-4-15-10-6-11(13)16-9-3-2-8(7-14)12(9)10/h2,6H,3-5H2,1H3,(H,15,16).
What are the key properties of 2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile?
2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile has a molecular weight of 249.70 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methoxyethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile is sourced from PubChem (CID 158138746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).