2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

C14H19N3O2 — CID 47395828

IUPAC2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CC2(O)CCCCC2)c(=O)c(C#N)c1C
InChIInChI=1S/C14H19N3O2/c1-10-11(2)16-17(13(18)12(10)8-15)9-14(19)6-4-3-5-7-14/h19H,3-7,9H2,1-2H3
InChIKeySEVDNBILWHEHLQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.43
Rot. Bonds2

About 2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile

2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (PubChem CID 47395828) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.

Molecular Properties

Compound Name2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
PubChem CID47395828
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
SMILESCc1nn(CC2(O)CCCCC2)c(=O)c(C#N)c1C
InChIInChI=1S/C14H19N3O2/c1-10-11(2)16-17(13(18)12(10)8-15)9-14(19)6-4-3-5-7-14/h19H,3-7,9H2,1-2H3
InChIKeySEVDNBILWHEHLQ-UHFFFAOYSA-N
XLogP1.43
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Cyclohexylmethyl)-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 8479288
5,6-Diethyl-2-[(1-hydroxycyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile
CID 53614158
N-[(1-hydroxycyclohexyl)methyl]-2,5,6-trimethyl-3-oxopyridazine-4-carboxamide
CID 65114054
N-[(1-hydroxycyclohexyl)methyl]-3,4-dimethyl-6-oxo-1H-pyridazine-5-carboxamide
CID 65114136
6-Tert-butyl-2-[(1-hydroxycyclohexyl)methyl]pyridazin-3-one
CID 110928564
2-[(1-Hydroxycyclohexyl)methyl]-6-methylpyridazin-3-one
CID 110929773
5,6-Diethyl-2-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-oxopyridazine-4-carbonitrile
CID 111476782

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The IUPAC name of 2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile (CID 47395828) is 2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile.
What is the SMILES notation for 2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The canonical SMILES for 2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is Cc1nn(CC2(O)CCCCC2)c(=O)c(C#N)c1C.
What is the InChIKey of 2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
The InChIKey is SEVDNBILWHEHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-11(2)16-17(13(18)12(10)8-15)9-14(19)6-4-3-5-7-14/h19H,3-7,9H2,1-2H3.
What are the key properties of 2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile?
2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile has a molecular weight of 261.32 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxycyclohexyl)methyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile is sourced from PubChem (CID 47395828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).