tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate

C11H14ClN3O2 — CID 167220237

IUPACtert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c1NNC(Cl)=C2
InChIInChI=1S/C11H14ClN3O2/c1-11(2,3)17-10(16)15-5-4-7-6-8(12)13-14-9(7)15/h4-6,13-14H,1-3H3
InChIKeyAYBJJSPNGUGAQK-UHFFFAOYSA-N
MW255.71 g/mol
LogP2.74
Rot. Bonds

About tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate

tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate (PubChem CID 167220237) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.71 g/mol. Its IUPAC name is tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate
PubChem CID167220237
Molecular FormulaC11H14ClN3O2
Molecular Weight255.71 g/mol
Exact Mass255.08
IUPAC Nametert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c1NNC(Cl)=C2
InChIInChI=1S/C11H14ClN3O2/c1-11(2,3)17-10(16)15-5-4-7-6-8(12)13-14-9(7)15/h4-6,13-14H,1-3H3
InChIKeyAYBJJSPNGUGAQK-UHFFFAOYSA-N
XLogP2.74
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
CID 146296445
tert-butyl 3-chloropyrrolo[2,3-b]pyrazine-5-carboxylate
CID 164886175
tert-butyl 2,4-dichloropyrrolo[3,2-d]pyrimidine-5-carboxylate
CID 71304622
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl 6-oxa-2-azabicyclo[3.1.0]hexa-1(5),3-diene-2-carboxylate
CID 141328929
tert-butyl 7-chloropyrrolo[2,3-c]pyridine-1-carboxylate
CID 155294375
tert-butyl 2,4-dichloropyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 91663887
tert-butyl 4-oxoquinoline-1-carboxylate
CID 71540334
tert-butyl 6-bromo-5-chloroindole-1-carboxylate
CID 58508986
tert-butyl 5-aminopyrrolo[2,3-b]pyridine-1-carboxylate
CID 152563693
CID 89473353
CID 89473353
tert-butyl furo[3,4-b]pyrrole-1-carboxylate
CID 168870620

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate?
The IUPAC name of tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate (CID 167220237) is tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate is CC(C)(C)OC(=O)n1ccc2c1NNC(Cl)=C2.
What is the InChIKey of tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate?
The InChIKey is AYBJJSPNGUGAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-11(2,3)17-10(16)15-5-4-7-6-8(12)13-14-9(7)15/h4-6,13-14H,1-3H3.
What are the key properties of tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate?
tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate has a molecular weight of 255.71 g/mol, XLogP of 2.74, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-1,2-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate is sourced from PubChem (CID 167220237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).