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

C14H11ClN2O — CID 82089655

IUPAC2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(Cl)nc2c(c1-c1ccco1)CCCC2
InChIInChI=1S/C14H11ClN2O/c15-14-10(8-16)13(12-6-3-7-18-12)9-4-1-2-5-11(9)17-14/h3,6-7H,1-2,4-5H2
InChIKeyCXLCVKFJQTYSEI-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.75
Rot. Bonds1

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

2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 82089655) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is 2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID82089655
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC Name2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1c(Cl)nc2c(c1-c1ccco1)CCCC2
InChIInChI=1S/C14H11ClN2O/c15-14-10(8-16)13(12-6-3-7-18-12)9-4-1-2-5-11(9)17-14/h3,6-7H,1-2,4-5H2
InChIKeyCXLCVKFJQTYSEI-UHFFFAOYSA-N
XLogP3.75
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 82089655) is 2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1c(Cl)nc2c(c1-c1ccco1)CCCC2.
What is the InChIKey of 2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CXLCVKFJQTYSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c15-14-10(8-16)13(12-6-3-7-18-12)9-4-1-2-5-11(9)17-14/h3,6-7H,1-2,4-5H2.
What are the key properties of 2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(furan-2-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 82089655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).