2-tert-butyl-8-chloroquinoline-4-carbohydrazide

C14H16ClN3O — CID 82449002

IUPAC2-tert-butyl-8-chloroquinoline-4-carbohydrazide
SMILESCC(C)(C)c1cc(C(=O)NN)c2cccc(Cl)c2n1
InChIInChI=1S/C14H16ClN3O/c1-14(2,3)11-7-9(13(19)18-16)8-5-4-6-10(15)12(8)17-11/h4-7H,16H2,1-3H3,(H,18,19)
InChIKeyNKPFMMBPVKEEJC-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.79
Rot. Bonds1

About 2-tert-butyl-8-chloroquinoline-4-carbohydrazide

2-tert-butyl-8-chloroquinoline-4-carbohydrazide (PubChem CID 82449002) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-tert-butyl-8-chloroquinoline-4-carbohydrazide.

Molecular Properties

Compound Name2-tert-butyl-8-chloroquinoline-4-carbohydrazide
PubChem CID82449002
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name2-tert-butyl-8-chloroquinoline-4-carbohydrazide
SMILESCC(C)(C)c1cc(C(=O)NN)c2cccc(Cl)c2n1
InChIInChI=1S/C14H16ClN3O/c1-14(2,3)11-7-9(13(19)18-16)8-5-4-6-10(15)12(8)17-11/h4-7H,16H2,1-3H3,(H,18,19)
InChIKeyNKPFMMBPVKEEJC-UHFFFAOYSA-N
XLogP2.79
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.79
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-8-chloroquinoline-4-carbohydrazide?
The IUPAC name of 2-tert-butyl-8-chloroquinoline-4-carbohydrazide (CID 82449002) is 2-tert-butyl-8-chloroquinoline-4-carbohydrazide.
What is the SMILES notation for 2-tert-butyl-8-chloroquinoline-4-carbohydrazide?
The canonical SMILES for 2-tert-butyl-8-chloroquinoline-4-carbohydrazide is CC(C)(C)c1cc(C(=O)NN)c2cccc(Cl)c2n1.
What is the InChIKey of 2-tert-butyl-8-chloroquinoline-4-carbohydrazide?
The InChIKey is NKPFMMBPVKEEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-14(2,3)11-7-9(13(19)18-16)8-5-4-6-10(15)12(8)17-11/h4-7H,16H2,1-3H3,(H,18,19).
What are the key properties of 2-tert-butyl-8-chloroquinoline-4-carbohydrazide?
2-tert-butyl-8-chloroquinoline-4-carbohydrazide has a molecular weight of 277.75 g/mol, XLogP of 2.79, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-chloroquinoline-4-carbohydrazide is sourced from PubChem (CID 82449002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).