methyl 2-chloro-1H-pyridazine-4-carboxylate

C6H7ClN2O2 — CID 137404720

IUPACmethyl 2-chloro-1H-pyridazine-4-carboxylate
SMILESCOC(=O)C1=CN(Cl)NC=C1
InChIInChI=1S/C6H7ClN2O2/c1-11-6(10)5-2-3-8-9(7)4-5/h2-4,8H,1H3
InChIKeyREAMJMLVMRPHIC-UHFFFAOYSA-N
MW174.59 g/mol
LogP0.53
Rot. Bonds1

About methyl 2-chloro-1H-pyridazine-4-carboxylate

methyl 2-chloro-1H-pyridazine-4-carboxylate (PubChem CID 137404720) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is methyl 2-chloro-1H-pyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-1H-pyridazine-4-carboxylate
PubChem CID137404720
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Namemethyl 2-chloro-1H-pyridazine-4-carboxylate
SMILESCOC(=O)C1=CN(Cl)NC=C1
InChIInChI=1S/C6H7ClN2O2/c1-11-6(10)5-2-3-8-9(7)4-5/h2-4,8H,1H3
InChIKeyREAMJMLVMRPHIC-UHFFFAOYSA-N
XLogP0.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-1H-pyridazine-4-carboxylate?
The IUPAC name of methyl 2-chloro-1H-pyridazine-4-carboxylate (CID 137404720) is methyl 2-chloro-1H-pyridazine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-1H-pyridazine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-1H-pyridazine-4-carboxylate is COC(=O)C1=CN(Cl)NC=C1.
What is the InChIKey of methyl 2-chloro-1H-pyridazine-4-carboxylate?
The InChIKey is REAMJMLVMRPHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2/c1-11-6(10)5-2-3-8-9(7)4-5/h2-4,8H,1H3.
What are the key properties of methyl 2-chloro-1H-pyridazine-4-carboxylate?
methyl 2-chloro-1H-pyridazine-4-carboxylate has a molecular weight of 174.59 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-1H-pyridazine-4-carboxylate is sourced from PubChem (CID 137404720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).