6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one

C18H13N3O5 — CID 7663929

IUPAC6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O5/c22-18-7-5-15(13-4-6-16-17(9-13)26-11-25-16)19-20(18)10-12-2-1-3-14(8-12)21(23)24/h1-9H,10-11H2
InChIKeyHZJKTOQJZFCMKO-UHFFFAOYSA-N
MW351.32 g/mol
LogP2.60
Rot. Bonds4

About 6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one

6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one (PubChem CID 7663929) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
PubChem CID7663929
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O5/c22-18-7-5-15(13-4-6-16-17(9-13)26-11-25-16)19-20(18)10-12-2-1-3-14(8-12)21(23)24/h1-9H,10-11H2
InChIKeyHZJKTOQJZFCMKO-UHFFFAOYSA-N
XLogP2.60
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one (CID 7663929) is 6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one is O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one?
The InChIKey is HZJKTOQJZFCMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5/c22-18-7-5-15(13-4-6-16-17(9-13)26-11-25-16)19-20(18)10-12-2-1-3-14(8-12)21(23)24/h1-9H,10-11H2.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one?
6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one has a molecular weight of 351.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2-[(3-nitrophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 7663929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).