2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C16H13ClIN3 — CID 107635244

IUPAC2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1Nc1ccc(Cl)cc1I)CCCC2
InChIInChI=1S/C16H13ClIN3/c17-12-5-6-15(13(18)8-12)21-16-11(9-19)7-10-3-1-2-4-14(10)20-16/h5-8H,1-4H2,(H,20,21)
InChIKeyFUMSHPRDBHVDEP-UHFFFAOYSA-N
MW409.66 g/mol
LogP4.83
Rot. Bonds2

About 2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 107635244) has the molecular formula C16H13ClIN3 and a molecular weight of 409.66 g/mol. Its IUPAC name is 2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID107635244
Molecular FormulaC16H13ClIN3
Molecular Weight409.66 g/mol
Exact Mass408.98
IUPAC Name2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1Nc1ccc(Cl)cc1I)CCCC2
InChIInChI=1S/C16H13ClIN3/c17-12-5-6-15(13(18)8-12)21-16-11(9-19)7-10-3-1-2-4-14(10)20-16/h5-8H,1-4H2,(H,20,21)
InChIKeyFUMSHPRDBHVDEP-UHFFFAOYSA-N
XLogP4.83
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.66
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63517647
2-(2-bromo-4-chloroanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 81269273
2-(5-chloro-2-cyanoanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 64916599
2-(4-chloroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 54944869
2-[(4-chlorophenyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60981107
2-(2,5-difluoro-4-methylanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 103586116
2-[1-(4-chlorophenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60981704
2-[(3-chlorophenyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60980322
2-chloro-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3779818
2-(4-bromo-3-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 65435376
2-chloro-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[b]pyridine-3-carbonitrile
CID 63460303
2-(2-bromo-4-chlorophenoxy)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 63510871

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 107635244) is 2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1Nc1ccc(Cl)cc1I)CCCC2.
What is the InChIKey of 2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is FUMSHPRDBHVDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClIN3/c17-12-5-6-15(13(18)8-12)21-16-11(9-19)7-10-3-1-2-4-14(10)20-16/h5-8H,1-4H2,(H,20,21).
What are the key properties of 2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 409.66 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-iodoanilino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 107635244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).