tert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate

C13H18ClN3O2 — CID 86686055

IUPACtert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Cl)nnc2CC1
InChIInChI=1S/C13H18ClN3O2/c1-13(2,3)19-12(18)17-6-4-9-8-11(14)16-15-10(9)5-7-17/h8H,4-7H2,1-3H3
InChIKeyUGZDPIHZKIAAQR-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.47
Rot. Bonds

About tert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate

tert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate (PubChem CID 86686055) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is tert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate
PubChem CID86686055
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Nametert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(Cl)nnc2CC1
InChIInChI=1S/C13H18ClN3O2/c1-13(2,3)19-12(18)17-6-4-9-8-11(14)16-15-10(9)5-7-17/h8H,4-7H2,1-3H3
InChIKeyUGZDPIHZKIAAQR-UHFFFAOYSA-N
XLogP2.47
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate (CID 86686055) is tert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(Cl)nnc2CC1.
What is the InChIKey of tert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate?
The InChIKey is UGZDPIHZKIAAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-13(2,3)19-12(18)17-6-4-9-8-11(14)16-15-10(9)5-7-17/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate?
tert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate has a molecular weight of 283.76 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-5,6,8,9-tetrahydropyridazino[3,4-d]azepine-7-carboxylate is sourced from PubChem (CID 86686055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).