4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile

C16H20N2O2 — CID 103983065

IUPAC4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(C2(O)CCCNCC2)CCOc2ccccc21
InChIInChI=1S/C16H20N2O2/c17-12-15(16(19)6-3-9-18-10-7-16)8-11-20-14-5-2-1-4-13(14)15/h1-2,4-5,18-19H,3,6-11H2
InChIKeyDTVLCUXAYUJKPE-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.74
Rot. Bonds1

About 4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile

4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile (PubChem CID 103983065) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile.

Molecular Properties

Compound Name4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile
PubChem CID103983065
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile
SMILESN#CC1(C2(O)CCCNCC2)CCOc2ccccc21
InChIInChI=1S/C16H20N2O2/c17-12-15(16(19)6-3-9-18-10-7-16)8-11-20-14-5-2-1-4-13(14)15/h1-2,4-5,18-19H,3,6-11H2
InChIKeyDTVLCUXAYUJKPE-UHFFFAOYSA-N
XLogP1.74
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile?
The IUPAC name of 4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile (CID 103983065) is 4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile.
What is the SMILES notation for 4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile?
The canonical SMILES for 4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile is N#CC1(C2(O)CCCNCC2)CCOc2ccccc21.
What is the InChIKey of 4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile?
The InChIKey is DTVLCUXAYUJKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c17-12-15(16(19)6-3-9-18-10-7-16)8-11-20-14-5-2-1-4-13(14)15/h1-2,4-5,18-19H,3,6-11H2.
What are the key properties of 4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile?
4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile has a molecular weight of 272.35 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyazepan-4-yl)-2,3-dihydrochromene-4-carbonitrile is sourced from PubChem (CID 103983065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).