2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

C19H21N5O2 — CID 77393160

IUPAC2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1nnc(-c2c3c(nn2C)C2(C)C=C(C#N)C(=O)C(C)(C)C2CC3)o1
InChIInChI=1S/C19H21N5O2/c1-10-21-22-17(26-10)14-12-6-7-13-18(2,3)16(25)11(9-20)8-19(13,4)15(12)23-24(14)5/h8,13H,6-7H2,1-5H3
InChIKeyLKTBHVAFXNABAS-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.66
Rot. Bonds1

About 2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 77393160) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID77393160
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1nnc(-c2c3c(nn2C)C2(C)C=C(C#N)C(=O)C(C)(C)C2CC3)o1
InChIInChI=1S/C19H21N5O2/c1-10-21-22-17(26-10)14-12-6-7-13-18(2,3)16(25)11(9-20)8-19(13,4)15(12)23-24(14)5/h8,13H,6-7H2,1-5H3
InChIKeyLKTBHVAFXNABAS-UHFFFAOYSA-N
XLogP2.66
TPSA97.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5aR,9aS)-2,6,6,9a-tetramethyl-3-(4-methylphenyl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 67990399
(5aR,9aS)-3-(2-benzyltetrazol-5-yl)-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57384384
2,6,6,9a-tetramethyl-3-naphthalen-2-yl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 76533920
(5aR,9aS)-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-8-carbaldehyde
CID 88858980
(5aR,9aS)-6,6,9a-trimethyl-7-oxo-2,3-diphenyl-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
CID 57387200
(5aR,9aS)-8-isocyano-2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-5,5a,8,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 88858979
(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;tritiomethane
CID 160820098
(5aR,9aR)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858916
(5aR,9aR)-3-(2,4-dimethylfuran-3-yl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858792
(6aR,10aS)-7,7,10a-trimethyl-8-oxo-6,6a-dihydro-5H-benzo[h]quinazoline-9-carbonitrile
CID 67990382
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 57387199
(5aR,9aR)-3-(4-fluorophenyl)-8-isocyano-2,6,6,9a-tetramethyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858893

Frequently Asked Questions

What is the IUPAC name of 2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of 2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 77393160) is 2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for 2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for 2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is Cc1nnc(-c2c3c(nn2C)C2(C)C=C(C#N)C(=O)C(C)(C)C2CC3)o1.
What is the InChIKey of 2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is LKTBHVAFXNABAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-10-21-22-17(26-10)14-12-6-7-13-18(2,3)16(25)11(9-20)8-19(13,4)15(12)23-24(14)5/h8,13H,6-7H2,1-5H3.
What are the key properties of 2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6,9a-tetramethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 77393160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).