2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide

C16H21N3O — CID 82448696

IUPAC2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide
SMILESCc1cc(C)c2c(C(=O)NN)cc(C(C)(C)C)nc2c1
InChIInChI=1S/C16H21N3O/c1-9-6-10(2)14-11(15(20)19-17)8-13(16(3,4)5)18-12(14)7-9/h6-8H,17H2,1-5H3,(H,19,20)
InChIKeyQOXFWODOFJDVJD-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.75
Rot. Bonds1

About 2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide

2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide (PubChem CID 82448696) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide.

Molecular Properties

Compound Name2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide
PubChem CID82448696
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide
SMILESCc1cc(C)c2c(C(=O)NN)cc(C(C)(C)C)nc2c1
InChIInChI=1S/C16H21N3O/c1-9-6-10(2)14-11(15(20)19-17)8-13(16(3,4)5)18-12(14)7-9/h6-8H,17H2,1-5H3,(H,19,20)
InChIKeyQOXFWODOFJDVJD-UHFFFAOYSA-N
XLogP2.75
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide?
The IUPAC name of 2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide (CID 82448696) is 2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide.
What is the SMILES notation for 2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide?
The canonical SMILES for 2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide is Cc1cc(C)c2c(C(=O)NN)cc(C(C)(C)C)nc2c1.
What is the InChIKey of 2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide?
The InChIKey is QOXFWODOFJDVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-9-6-10(2)14-11(15(20)19-17)8-13(16(3,4)5)18-12(14)7-9/h6-8H,17H2,1-5H3,(H,19,20).
What are the key properties of 2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide?
2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide has a molecular weight of 271.36 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,7-dimethylquinoline-4-carbohydrazide is sourced from PubChem (CID 82448696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).