6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole

C19H18N4O3 — CID 68898896

IUPAC6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole
SMILESO=[N+]([O-])c1ccc2c(/C=C/c3ccccn3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C19H18N4O3/c24-23(25)15-8-9-16-17(10-7-14-5-1-3-11-20-14)21-22(18(16)13-15)19-6-2-4-12-26-19/h1,3,5,7-11,13,19H,2,4,6,12H2/b10-7+
InChIKeyBKXMYFOISYYOLE-JXMROGBWSA-N
MW350.38 g/mol
LogP4.21
Rot. Bonds4

About 6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole

6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole (PubChem CID 68898896) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole.

Molecular Properties

Compound Name6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole
PubChem CID68898896
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole
SMILESO=[N+]([O-])c1ccc2c(/C=C/c3ccccn3)nn(C3CCCCO3)c2c1
InChIInChI=1S/C19H18N4O3/c24-23(25)15-8-9-16-17(10-7-14-5-1-3-11-20-14)21-22(18(16)13-15)19-6-2-4-12-26-19/h1,3,5,7-11,13,19H,2,4,6,12H2/b10-7+
InChIKeyBKXMYFOISYYOLE-JXMROGBWSA-N
XLogP4.21
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole?
The IUPAC name of 6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole (CID 68898896) is 6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole.
What is the SMILES notation for 6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole?
The canonical SMILES for 6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole is O=[N+]([O-])c1ccc2c(/C=C/c3ccccn3)nn(C3CCCCO3)c2c1.
What is the InChIKey of 6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole?
The InChIKey is BKXMYFOISYYOLE-JXMROGBWSA-N. The full InChI is InChI=1S/C19H18N4O3/c24-23(25)15-8-9-16-17(10-7-14-5-1-3-11-20-14)21-22(18(16)13-15)19-6-2-4-12-26-19/h1,3,5,7-11,13,19H,2,4,6,12H2/b10-7+.
What are the key properties of 6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole?
6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole has a molecular weight of 350.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazole is sourced from PubChem (CID 68898896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).