(5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

C17H21N3O — CID 57384145

IUPAC(5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1c2c(nn1C)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C17H21N3O/c1-10-12-6-7-13-16(2,3)15(21)11(9-18)8-17(13,4)14(12)19-20(10)5/h8,13H,6-7H2,1-5H3/t13-,17-/m0/s1
InChIKeyTTZKMBPRDIHPTL-GUYCJALGSA-N
MW283.38 g/mol
LogP2.61
Rot. Bonds

About (5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile

(5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (PubChem CID 57384145) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is (5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
PubChem CID57384145
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name(5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile
SMILESCc1c2c(nn1C)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C17H21N3O/c1-10-12-6-7-13-16(2,3)15(21)11(9-18)8-17(13,4)14(12)19-20(10)5/h8,13H,6-7H2,1-5H3/t13-,17-/m0/s1
InChIKeyTTZKMBPRDIHPTL-GUYCJALGSA-N
XLogP2.61
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile (CID 57384145) is (5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is Cc1c2c(nn1C)[C@@]1(C)C=C(C#N)C(=O)C(C)(C)[C@@H]1CC2.
What is the InChIKey of (5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
The InChIKey is TTZKMBPRDIHPTL-GUYCJALGSA-N. The full InChI is InChI=1S/C17H21N3O/c1-10-12-6-7-13-16(2,3)15(21)11(9-18)8-17(13,4)14(12)19-20(10)5/h8,13H,6-7H2,1-5H3/t13-,17-/m0/s1.
What are the key properties of (5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile?
(5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile has a molecular weight of 283.38 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-2,3,6,6,9a-pentamethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 57384145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).