5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile

C17H17N3O3 — CID 90926631

IUPAC5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile
SMILESCc1cc(C#N)ncc1-n1c(O)c2c(c1O)C1(C)CCC2(C)O1
InChIInChI=1S/C17H17N3O3/c1-9-6-10(7-18)19-8-11(9)20-14(21)12-13(15(20)22)17(3)5-4-16(12,2)23-17/h6,8,21-22H,4-5H2,1-3H3
InChIKeyLRJMQFHAOJPWAY-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.72
Rot. Bonds1

About 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile

5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile (PubChem CID 90926631) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile
PubChem CID90926631
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile
SMILESCc1cc(C#N)ncc1-n1c(O)c2c(c1O)C1(C)CCC2(C)O1
InChIInChI=1S/C17H17N3O3/c1-9-6-10(7-18)19-8-11(9)20-14(21)12-13(15(20)22)17(3)5-4-16(12,2)23-17/h6,8,21-22H,4-5H2,1-3H3
InChIKeyLRJMQFHAOJPWAY-UHFFFAOYSA-N
XLogP2.72
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile?
The IUPAC name of 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile (CID 90926631) is 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile is Cc1cc(C#N)ncc1-n1c(O)c2c(c1O)C1(C)CCC2(C)O1.
What is the InChIKey of 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile?
The InChIKey is LRJMQFHAOJPWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-9-6-10(7-18)19-8-11(9)20-14(21)12-13(15(20)22)17(3)5-4-16(12,2)23-17/h6,8,21-22H,4-5H2,1-3H3.
What are the key properties of 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile?
5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile has a molecular weight of 311.34 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)-4-methylpyridine-2-carbonitrile is sourced from PubChem (CID 90926631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).