3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile

C14H17ClN2 — CID 97181778

IUPAC3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile
SMILESCCc1nc(Cl)c(C#N)c2c1CCCCCC2
InChIInChI=1S/C14H17ClN2/c1-2-13-11-8-6-4-3-5-7-10(11)12(9-16)14(15)17-13/h2-8H2,1H3
InChIKeyDODPQBFYDRSHOZ-UHFFFAOYSA-N
MW248.76 g/mol
LogP3.83
Rot. Bonds1

About 3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile

3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile (PubChem CID 97181778) has the molecular formula C14H17ClN2 and a molecular weight of 248.76 g/mol. Its IUPAC name is 3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile
PubChem CID97181778
Molecular FormulaC14H17ClN2
Molecular Weight248.76 g/mol
Exact Mass248.11
IUPAC Name3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile
SMILESCCc1nc(Cl)c(C#N)c2c1CCCCCC2
InChIInChI=1S/C14H17ClN2/c1-2-13-11-8-6-4-3-5-7-10(11)12(9-16)14(15)17-13/h2-8H2,1H3
InChIKeyDODPQBFYDRSHOZ-UHFFFAOYSA-N
XLogP3.83
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.76
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(pentylamino)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 4662643
N-(4-chlorophenyl)-2-[(4-cyano-1-ethyl-5,6,7,8-tetrahydroisoquinolin-3-yl)sulfanyl]acetamide
CID 3969145
1-propyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 658267
3-(cyclohexylamino)-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 749186
2,5-dichloro-6-ethylpyridine-3-carbonitrile
CID 14211647
3-chloro-6-cyclohexyl-1-(diethylamino)-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
CID 171987341
3-chloro-1-(diethylamino)-7-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 619394
3-amino-2-chloro-5,6,7,8-tetrahydroquinoline-4-carbonitrile
CID 82611386
3-chloro-1-(2-fluorophenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 94282072
2-chloro-5-methyl-6-propylpyridine-3-carbonitrile
CID 112757206
1,2,3,6,7,8-hexahydro-as-indacene-4,5-dicarbonitrile
CID 22157187
3-ethylsulfanyl-1-piperidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 708947

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile?
The IUPAC name of 3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile (CID 97181778) is 3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile is CCc1nc(Cl)c(C#N)c2c1CCCCCC2.
What is the InChIKey of 3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile?
The InChIKey is DODPQBFYDRSHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2/c1-2-13-11-8-6-4-3-5-7-10(11)12(9-16)14(15)17-13/h2-8H2,1H3.
What are the key properties of 3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile?
3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile has a molecular weight of 248.76 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-ethyl-5,6,7,8,9,10-hexahydrocycloocta[c]pyridine-4-carbonitrile is sourced from PubChem (CID 97181778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).