2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile

C14H14BrNO2 — CID 116986376

IUPAC2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1c2c(c(Br)c3c1OCC3)OCC2
InChIInChI=1S/C14H14BrNO2/c1-14(2,7-16)10-8-3-5-18-13(8)11(15)9-4-6-17-12(9)10/h3-6H2,1-2H3
InChIKeyDKRCPESENOEEND-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.12
Rot. Bonds1

About 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile

2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile (PubChem CID 116986376) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile
PubChem CID116986376
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1c2c(c(Br)c3c1OCC3)OCC2
InChIInChI=1S/C14H14BrNO2/c1-14(2,7-16)10-8-3-5-18-13(8)11(15)9-4-6-17-12(9)10/h3-6H2,1-2H3
InChIKeyDKRCPESENOEEND-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile with MolForge

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Related Compounds

2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)acetonitrile
CID 58589743
5-bromo-10-(trifluoromethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene
CID 116986460
1-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)ethanone
CID 115010612
N-[(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)methyl]ethanamine
CID 116986352
methyl 4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-carboxylate
CID 116986374
2-(5-bromo-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-10-yl)acetonitrile
CID 117492995
2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)propanoic acid
CID 117498128
3-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butan-1-amine
CID 117497211
2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1,1,2,2-tetradeuterioethanamine;hydrochloride
CID 71315721
3-[[5-[2-[4-(2-cyanoethenoxy)-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-5-yl]propan-2-yl]-2,3,7,8-tetrahydrofuro[2,3-g][1]benzofuran-4-yl]oxy]prop-2-enenitrile
CID 70378954
4-bromo-6,7-difluoro-2,3-dihydro-1-benzofuran-5-ol
CID 150336196
3-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1-methylpiperazine
CID 116986381

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile (CID 116986376) is 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile is CC(C)(C#N)c1c2c(c(Br)c3c1OCC3)OCC2.
What is the InChIKey of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile?
The InChIKey is DKRCPESENOEEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c1-14(2,7-16)10-8-3-5-18-13(8)11(15)9-4-6-17-12(9)10/h3-6H2,1-2H3.
What are the key properties of 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile?
2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile has a molecular weight of 308.18 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-2-methylpropanenitrile is sourced from PubChem (CID 116986376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).