4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile

C16H12ClNO — CID 5272632

IUPAC4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile
SMILESN#Cc1ccc(C2CCc3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C16H12ClNO/c17-14-6-8-16-13(9-14)5-7-15(19-16)12-3-1-11(10-18)2-4-12/h1-4,6,8-9,15H,5,7H2
InChIKeyBORVVVOHURDDFA-UHFFFAOYSA-N
MW269.73 g/mol
LogP4.28
Rot. Bonds1

About 4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile

4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile (PubChem CID 5272632) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile
PubChem CID5272632
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC Name4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile
SMILESN#Cc1ccc(C2CCc3cc(Cl)ccc3O2)cc1
InChIInChI=1S/C16H12ClNO/c17-14-6-8-16-13(9-14)5-7-15(19-16)12-3-1-11(10-18)2-4-12/h1-4,6,8-9,15H,5,7H2
InChIKeyBORVVVOHURDDFA-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 4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile?
The IUPAC name of 4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile (CID 5272632) is 4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile?
The canonical SMILES for 4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile is N#Cc1ccc(C2CCc3cc(Cl)ccc3O2)cc1.
What is the InChIKey of 4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile?
The InChIKey is BORVVVOHURDDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c17-14-6-8-16-13(9-14)5-7-15(19-16)12-3-1-11(10-18)2-4-12/h1-4,6,8-9,15H,5,7H2.
What are the key properties of 4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile?
4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile 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 4-(6-chloro-3,4-dihydro-2H-chromen-2-yl)benzonitrile is sourced from PubChem (CID 5272632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).