2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile

C16H21ClN2 — CID 63460303

IUPAC2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1Cl)CCCCCCCCCC2
InChIInChI=1S/C16H21ClN2/c17-16-14(12-18)11-13-9-7-5-3-1-2-4-6-8-10-15(13)19-16/h11H,1-10H2
InChIKeyYUIHDXRMAKGJAR-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.83
Rot. Bonds

About 2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile

2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile (PubChem CID 63460303) has the molecular formula C16H21ClN2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile
PubChem CID63460303
Molecular FormulaC16H21ClN2
Molecular Weight276.81 g/mol
Exact Mass276.14
IUPAC Name2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1Cl)CCCCCCCCCC2
InChIInChI=1S/C16H21ClN2/c17-16-14(12-18)11-13-9-7-5-3-1-2-4-6-8-10-15(13)19-16/h11H,1-10H2
InChIKeyYUIHDXRMAKGJAR-UHFFFAOYSA-N
XLogP4.83
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.83
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

2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3779818
2-chloro-6-oxo-7,8-dihydro-5H-quinoline-3-carbonitrile
CID 84674722
2-chloro-6,8-dihydro-5H-thiopyrano[3,4-b]pyridine-3-carbonitrile
CID 82612621
2-chloro-7-methyl-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
CID 82611382
2-(3-chlorophenyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63538609
2-chloro-8,8-dimethyl-6,7-dihydro-5H-quinoline-3-carbonitrile
CID 79834189
2-[(4-chlorophenyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60981107
2-(2,4-dichloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63517647
2-(4-chloroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 54944869
2-[bis(2-methylpropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63511622
2-[(4-chlorophenyl)methyl-methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60980616
2-(3-methylpyrazol-1-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 62487091

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile (CID 63460303) is 2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1Cl)CCCCCCCCCC2.
What is the InChIKey of 2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile?
The InChIKey is YUIHDXRMAKGJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2/c17-16-14(12-18)11-13-9-7-5-3-1-2-4-6-8-10-15(13)19-16/h11H,1-10H2.
What are the key properties of 2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile?
2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile has a molecular weight of 276.81 g/mol, XLogP of 4.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile is sourced from PubChem (CID 63460303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).