2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride

C12H15ClN2O2 — CID 21425575

IUPAC2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride
SMILESCNC1CCc2c(ccc(O)c2C#N)C1O.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-14-10-4-2-7-8(12(10)16)3-5-11(15)9(7)6-13;/h3,5,10,12,14-16H,2,4H2,1H3;1H
InChIKeyGVAJTZVEXFUUJK-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.25
Rot. Bonds1

About 2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride

2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride (PubChem CID 21425575) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride
PubChem CID21425575
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride
SMILESCNC1CCc2c(ccc(O)c2C#N)C1O.Cl
InChIInChI=1S/C12H14N2O2.ClH/c1-14-10-4-2-7-8(12(10)16)3-5-11(15)9(7)6-13;/h3,5,10,12,14-16H,2,4H2,1H3;1H
InChIKeyGVAJTZVEXFUUJK-UHFFFAOYSA-N
XLogP1.25
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride?
The IUPAC name of 2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride (CID 21425575) is 2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride.
What is the SMILES notation for 2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride?
The canonical SMILES for 2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride is CNC1CCc2c(ccc(O)c2C#N)C1O.Cl.
What is the InChIKey of 2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride?
The InChIKey is GVAJTZVEXFUUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2.ClH/c1-14-10-4-2-7-8(12(10)16)3-5-11(15)9(7)6-13;/h3,5,10,12,14-16H,2,4H2,1H3;1H.
What are the key properties of 2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride?
2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride has a molecular weight of 254.72 g/mol, XLogP of 1.25, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-6-(methylamino)-5,6,7,8-tetrahydronaphthalene-1-carbonitrile;hydrochloride is sourced from PubChem (CID 21425575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).