3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile

C16H15NO3 — CID 79136294

IUPAC3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)COc3ccccc3C2)o1
InChIInChI=1S/C16H15NO3/c1-11-6-7-14(20-11)15(18)16(9-17)8-12-4-2-3-5-13(12)19-10-16/h2-7,15,18H,8,10H2,1H3
InChIKeyIUSKGDICDDCMEW-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.77
Rot. Bonds2

About 3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile

3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile (PubChem CID 79136294) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile.

Molecular Properties

Compound Name3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile
PubChem CID79136294
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)COc3ccccc3C2)o1
InChIInChI=1S/C16H15NO3/c1-11-6-7-14(20-11)15(18)16(9-17)8-12-4-2-3-5-13(12)19-10-16/h2-7,15,18H,8,10H2,1H3
InChIKeyIUSKGDICDDCMEW-UHFFFAOYSA-N
XLogP2.77
TPSA66.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile?
The IUPAC name of 3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile (CID 79136294) is 3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile.
What is the SMILES notation for 3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile?
The canonical SMILES for 3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile is Cc1ccc(C(O)C2(C#N)COc3ccccc3C2)o1.
What is the InChIKey of 3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile?
The InChIKey is IUSKGDICDDCMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11-6-7-14(20-11)15(18)16(9-17)8-12-4-2-3-5-13(12)19-10-16/h2-7,15,18H,8,10H2,1H3.
What are the key properties of 3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile?
3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile has a molecular weight of 269.30 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile is sourced from PubChem (CID 79136294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).