3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C9H13BrN2O — CID 154722048

IUPAC3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCC(C)c1nn2c(c1Br)COCC2
InChIInChI=1S/C9H13BrN2O/c1-6(2)9-8(10)7-5-13-4-3-12(7)11-9/h6H,3-5H2,1-2H3
InChIKeyZGXRIYRTRWDAPD-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.30
Rot. Bonds1

About 3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 154722048) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID154722048
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESCC(C)c1nn2c(c1Br)COCC2
InChIInChI=1S/C9H13BrN2O/c1-6(2)9-8(10)7-5-13-4-3-12(7)11-9/h6H,3-5H2,1-2H3
InChIKeyZGXRIYRTRWDAPD-UHFFFAOYSA-N
XLogP2.30
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of 3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 154722048) is 3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is CC(C)c1nn2c(c1Br)COCC2.
What is the InChIKey of 3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is ZGXRIYRTRWDAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-6(2)9-8(10)7-5-13-4-3-12(7)11-9/h6H,3-5H2,1-2H3.
What are the key properties of 3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 245.12 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-propan-2-yl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 154722048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).