methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate

C8H6ClN3O2 — CID 83680640

IUPACmethyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate
SMILESCOC(=O)c1cc2cnnc(Cl)c2[nH]1
InChIInChI=1S/C8H6ClN3O2/c1-14-8(13)5-2-4-3-10-12-7(9)6(4)11-5/h2-3,11H,1H3
InChIKeyUXSYWFRKIDBTEG-UHFFFAOYSA-N
MW211.61 g/mol
LogP1.40
Rot. Bonds1

About methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate

methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate (PubChem CID 83680640) has the molecular formula C8H6ClN3O2 and a molecular weight of 211.61 g/mol. Its IUPAC name is methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate
PubChem CID83680640
Molecular FormulaC8H6ClN3O2
Molecular Weight211.61 g/mol
Exact Mass211.01
IUPAC Namemethyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate
SMILESCOC(=O)c1cc2cnnc(Cl)c2[nH]1
InChIInChI=1S/C8H6ClN3O2/c1-14-8(13)5-2-4-3-10-12-7(9)6(4)11-5/h2-3,11H,1H3
InChIKeyUXSYWFRKIDBTEG-UHFFFAOYSA-N
XLogP1.40
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.61
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate?
The IUPAC name of methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate (CID 83680640) is methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate?
The canonical SMILES for methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate is COC(=O)c1cc2cnnc(Cl)c2[nH]1.
What is the InChIKey of methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate?
The InChIKey is UXSYWFRKIDBTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN3O2/c1-14-8(13)5-2-4-3-10-12-7(9)6(4)11-5/h2-3,11H,1H3.
What are the key properties of methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate?
methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate has a molecular weight of 211.61 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-1H-pyrrolo[2,3-d]pyridazine-2-carboxylate is sourced from PubChem (CID 83680640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).