2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine

C15H13N3O — CID 70385757

IUPAC2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine
SMILESC1=CC2=NN=C(N3CCc4ccccc4O3)C2C=C1
InChIInChI=1S/C15H13N3O/c1-4-8-14-11(5-1)9-10-18(19-14)15-12-6-2-3-7-13(12)16-17-15/h1-8,12H,9-10H2
InChIKeyLPOQUCXPHUXGDM-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.35
Rot. Bonds

About 2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine

2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine (PubChem CID 70385757) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine.

Molecular Properties

Compound Name2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine
PubChem CID70385757
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine
SMILESC1=CC2=NN=C(N3CCc4ccccc4O3)C2C=C1
InChIInChI=1S/C15H13N3O/c1-4-8-14-11(5-1)9-10-18(19-14)15-12-6-2-3-7-13(12)16-17-15/h1-8,12H,9-10H2
InChIKeyLPOQUCXPHUXGDM-UHFFFAOYSA-N
XLogP2.35
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine?
The IUPAC name of 2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine (CID 70385757) is 2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine.
What is the SMILES notation for 2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine?
The canonical SMILES for 2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine is C1=CC2=NN=C(N3CCc4ccccc4O3)C2C=C1.
What is the InChIKey of 2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine?
The InChIKey is LPOQUCXPHUXGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-4-8-14-11(5-1)9-10-18(19-14)15-12-6-2-3-7-13(12)16-17-15/h1-8,12H,9-10H2.
What are the key properties of 2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine?
2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine has a molecular weight of 251.29 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3aH-indazol-3-yl)-3,4-dihydro-1,2-benzoxazine is sourced from PubChem (CID 70385757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).