2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile

C14H14BrNO2 — CID 117492995

IUPAC2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile
SMILESN#CCc1c2c(c(Br)c3c1OCCC3)OCCC2
InChIInChI=1S/C14H14BrNO2/c15-12-11-4-2-7-17-13(11)10(5-6-16)9-3-1-8-18-14(9)12/h1-5,7-8H2
InChIKeyVZRMTLIOQILSNW-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.17
Rot. Bonds1

About 2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile

2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile (PubChem CID 117492995) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile
PubChem CID117492995
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile
SMILESN#CCc1c2c(c(Br)c3c1OCCC3)OCCC2
InChIInChI=1S/C14H14BrNO2/c15-12-11-4-2-7-17-13(11)10(5-6-16)9-3-1-8-18-14(9)12/h1-5,7-8H2
InChIKeyVZRMTLIOQILSNW-UHFFFAOYSA-N
XLogP3.17
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile?
The IUPAC name of 2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile (CID 117492995) is 2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile is N#CCc1c2c(c(Br)c3c1OCCC3)OCCC2.
What is the InChIKey of 2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile?
The InChIKey is VZRMTLIOQILSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c15-12-11-4-2-7-17-13(11)10(5-6-16)9-3-1-8-18-14(9)12/h1-5,7-8H2.
What are the key properties of 2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile?
2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile has a molecular weight of 308.18 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile is sourced from PubChem (CID 117492995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).