methyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate

C8H9ClN2O3 — CID 155858280

IUPACmethyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate
SMILESCOC(=O)c1nn2c(c1Cl)COCC2
InChIInChI=1S/C8H9ClN2O3/c1-13-8(12)7-6(9)5-4-14-3-2-11(5)10-7/h2-4H2,1H3
InChIKeyAMFBRRCIJDMCTE-UHFFFAOYSA-N
MW216.62 g/mol
LogP0.85
Rot. Bonds1

About methyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate

methyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate (PubChem CID 155858280) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is methyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate
PubChem CID155858280
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Namemethyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate
SMILESCOC(=O)c1nn2c(c1Cl)COCC2
InChIInChI=1S/C8H9ClN2O3/c1-13-8(12)7-6(9)5-4-14-3-2-11(5)10-7/h2-4H2,1H3
InChIKeyAMFBRRCIJDMCTE-UHFFFAOYSA-N
XLogP0.85
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate?
The IUPAC name of methyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate (CID 155858280) is methyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate.
What is the SMILES notation for methyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate?
The canonical SMILES for methyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate is COC(=O)c1nn2c(c1Cl)COCC2.
What is the InChIKey of methyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate?
The InChIKey is AMFBRRCIJDMCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-13-8(12)7-6(9)5-4-14-3-2-11(5)10-7/h2-4H2,1H3.
What are the key properties of methyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate?
methyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate has a molecular weight of 216.62 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine-2-carboxylate is sourced from PubChem (CID 155858280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).