3H-benzo[f][1,2]benzoxazine;1H-pyrazole

C15H13N3O — CID 70398939

IUPAC3H-benzo[f][1,2]benzoxazine;1H-pyrazole
SMILESC1=Cc2c(ccc3ccccc23)ON1.c1cn[nH]c1
InChIInChI=1S/C12H9NO.C3H4N2/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14-12;1-2-4-5-3-1/h1-8,13H;1-3H,(H,4,5)
InChIKeyBJQNJFPOSRJBMI-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.12
Rot. Bonds

About 3H-benzo[f][1,2]benzoxazine;1H-pyrazole

3H-benzo[f][1,2]benzoxazine;1H-pyrazole (PubChem CID 70398939) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 3H-benzo[f][1,2]benzoxazine;1H-pyrazole.

Molecular Properties

Compound Name3H-benzo[f][1,2]benzoxazine;1H-pyrazole
PubChem CID70398939
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name3H-benzo[f][1,2]benzoxazine;1H-pyrazole
SMILESC1=Cc2c(ccc3ccccc23)ON1.c1cn[nH]c1
InChIInChI=1S/C12H9NO.C3H4N2/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14-12;1-2-4-5-3-1/h1-8,13H;1-3H,(H,4,5)
InChIKeyBJQNJFPOSRJBMI-UHFFFAOYSA-N
XLogP3.12
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3H-benzo[f][1,2]benzoxazine;1H-pyrazole?
The IUPAC name of 3H-benzo[f][1,2]benzoxazine;1H-pyrazole (CID 70398939) is 3H-benzo[f][1,2]benzoxazine;1H-pyrazole.
What is the SMILES notation for 3H-benzo[f][1,2]benzoxazine;1H-pyrazole?
The canonical SMILES for 3H-benzo[f][1,2]benzoxazine;1H-pyrazole is C1=Cc2c(ccc3ccccc23)ON1.c1cn[nH]c1.
What is the InChIKey of 3H-benzo[f][1,2]benzoxazine;1H-pyrazole?
The InChIKey is BJQNJFPOSRJBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO.C3H4N2/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-14-12;1-2-4-5-3-1/h1-8,13H;1-3H,(H,4,5).
What are the key properties of 3H-benzo[f][1,2]benzoxazine;1H-pyrazole?
3H-benzo[f][1,2]benzoxazine;1H-pyrazole has a molecular weight of 251.29 g/mol, XLogP of 3.12, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzo[f][1,2]benzoxazine;1H-pyrazole is sourced from PubChem (CID 70398939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).