2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile

C16H12ClNO — CID 5272631

IUPAC2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCC(c1ccc(Cl)cc1)O2
InChIInChI=1S/C16H12ClNO/c17-14-5-2-12(3-6-14)15-8-4-13-9-11(10-18)1-7-16(13)19-15/h1-3,5-7,9,15H,4,8H2
InChIKeyNGHBVRHRJGHLND-UHFFFAOYSA-N
MW269.73 g/mol
LogP4.28
Rot. Bonds1

About 2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile

2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile (PubChem CID 5272631) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile
PubChem CID5272631
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile
SMILESN#Cc1ccc2c(c1)CCC(c1ccc(Cl)cc1)O2
InChIInChI=1S/C16H12ClNO/c17-14-5-2-12(3-6-14)15-8-4-13-9-11(10-18)1-7-16(13)19-15/h1-3,5-7,9,15H,4,8H2
InChIKeyNGHBVRHRJGHLND-UHFFFAOYSA-N
XLogP4.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile (CID 5272631) is 2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile is N#Cc1ccc2c(c1)CCC(c1ccc(Cl)cc1)O2.
What is the InChIKey of 2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile?
The InChIKey is NGHBVRHRJGHLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c17-14-5-2-12(3-6-14)15-8-4-13-9-11(10-18)1-7-16(13)19-15/h1-3,5-7,9,15H,4,8H2.
What are the key properties of 2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile?
2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile has a molecular weight of 269.73 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,4-dihydro-2H-chromene-6-carbonitrile is sourced from PubChem (CID 5272631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).