ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate

C19H25N3O3 — CID 77418005

IUPACethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1C)C1(C)CC(C#N)C(=O)C(C)(C)C1CC2
InChIInChI=1S/C19H25N3O3/c1-6-25-17(24)14-12-7-8-13-18(2,3)16(23)11(10-20)9-19(13,4)15(12)21-22(14)5/h11,13H,6-9H2,1-5H3
InChIKeyXEWKJNWYMFHHII-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.56
Rot. Bonds2

About ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate

ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate (PubChem CID 77418005) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate
PubChem CID77418005
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Nameethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate
SMILESCCOC(=O)c1c2c(nn1C)C1(C)CC(C#N)C(=O)C(C)(C)C1CC2
InChIInChI=1S/C19H25N3O3/c1-6-25-17(24)14-12-7-8-13-18(2,3)16(23)11(10-20)9-19(13,4)15(12)21-22(14)5/h11,13H,6-9H2,1-5H3
InChIKeyXEWKJNWYMFHHII-UHFFFAOYSA-N
XLogP2.56
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

Analyze ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate with MolForge

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Related Compounds

Ethyl 2-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxylate
CID 21785020
Ethyl 1,4,4-trimethyl-7-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 44235648
(5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid
CID 57387917
Ethyl 1,5,5-trimethyl-7-oxo-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
CID 57531656
ethyl (6Z)-6-(dimethylaminomethylidene)-1,4,4-trimethyl-7-oxo-5H-indazole-3-carboxylate
CID 57531707
Ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate
CID 58521565
Ethyl 3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
CID 58521581
Ethyl 4,9,9-trimethyl-3,4-diazatricyclo[6.1.1.02,6]deca-2,5-diene-5-carboxylate
CID 58521590
ethyl 1,6,6-trimethyl-4,5,6,7-tetrahydro-1H-5,7-methanoindazole-3-carboxylate
CID 58521597
Ethyl 1-ethyl-6,6-dimethyl-4,5,6,7-tetrahydro-1h-indazole-3-carboxylate
CID 58559073
methyl 1,6,6-trimethyl-5,7-dihydro-4H-indazole-3-carboxylate
CID 58559075
Ethyl 1-(cyclopropylmethyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1h-indazole-3-carboxylate
CID 58559184

Frequently Asked Questions

What is the IUPAC name of ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate?
The IUPAC name of ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate (CID 77418005) is ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate.
What is the SMILES notation for ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate?
The canonical SMILES for ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate is CCOC(=O)c1c2c(nn1C)C1(C)CC(C#N)C(=O)C(C)(C)C1CC2.
What is the InChIKey of ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate?
The InChIKey is XEWKJNWYMFHHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-6-25-17(24)14-12-7-8-13-18(2,3)16(23)11(10-20)9-19(13,4)15(12)21-22(14)5/h11,13H,6-9H2,1-5H3.
What are the key properties of ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate?
ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a,8,9-tetrahydro-4H-benzo[g]indazole-3-carboxylate is sourced from PubChem (CID 77418005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).