3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile

C16H16N4O — CID 51108214

IUPAC3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N[C@H]2c3ccccc3C[C@H]2O)c(C#N)c1C
InChIInChI=1S/C16H16N4O/c1-9-10(2)19-20-16(13(9)8-17)18-15-12-6-4-3-5-11(12)7-14(15)21/h3-6,14-15,21H,7H2,1-2H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyHSEYMKQMLVLCRF-CABCVRRESA-N
MW280.33 g/mol
LogP2.04
Rot. Bonds2

About 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile

3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 51108214) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID51108214
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(N[C@H]2c3ccccc3C[C@H]2O)c(C#N)c1C
InChIInChI=1S/C16H16N4O/c1-9-10(2)19-20-16(13(9)8-17)18-15-12-6-4-3-5-11(12)7-14(15)21/h3-6,14-15,21H,7H2,1-2H3,(H,18,20)/t14-,15+/m1/s1
InChIKeyHSEYMKQMLVLCRF-CABCVRRESA-N
XLogP2.04
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile (CID 51108214) is 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(N[C@H]2c3ccccc3C[C@H]2O)c(C#N)c1C.
What is the InChIKey of 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is HSEYMKQMLVLCRF-CABCVRRESA-N. The full InChI is InChI=1S/C16H16N4O/c1-9-10(2)19-20-16(13(9)8-17)18-15-12-6-4-3-5-11(12)7-14(15)21/h3-6,14-15,21H,7H2,1-2H3,(H,18,20)/t14-,15+/m1/s1.
What are the key properties of 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 51108214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).