4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine

C13H16ClN3O — CID 165003688

IUPAC4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine
SMILESCOC(C)(C)CCc1nnc(Cl)c2cnccc12
InChIInChI=1S/C13H16ClN3O/c1-13(2,18-3)6-4-11-9-5-7-15-8-10(9)12(14)17-16-11/h5,7-8H,4,6H2,1-3H3
InChIKeyDJRNRCDBZKPAQU-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.04
Rot. Bonds4

About 4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine

4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine (PubChem CID 165003688) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine.

Molecular Properties

Compound Name4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine
PubChem CID165003688
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine
SMILESCOC(C)(C)CCc1nnc(Cl)c2cnccc12
InChIInChI=1S/C13H16ClN3O/c1-13(2,18-3)6-4-11-9-5-7-15-8-10(9)12(14)17-16-11/h5,7-8H,4,6H2,1-3H3
InChIKeyDJRNRCDBZKPAQU-UHFFFAOYSA-N
XLogP3.04
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine?
The IUPAC name of 4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine (CID 165003688) is 4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine.
What is the SMILES notation for 4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine?
The canonical SMILES for 4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine is COC(C)(C)CCc1nnc(Cl)c2cnccc12.
What is the InChIKey of 4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine?
The InChIKey is DJRNRCDBZKPAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-13(2,18-3)6-4-11-9-5-7-15-8-10(9)12(14)17-16-11/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine?
4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine has a molecular weight of 265.74 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-methoxy-3-methylbutyl)pyrido[3,4-d]pyridazine is sourced from PubChem (CID 165003688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).