9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

C18H13NO6 — CID 911271

IUPAC9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESCc1oc2c3c(ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1)OCCO3
InChIInChI=1S/C18H13NO6/c1-10-15(11-2-4-12(5-3-11)19(21)22)16(20)13-6-7-14-18(17(13)25-10)24-9-8-23-14/h2-7H,8-9H2,1H3
InChIKeyNTNZHMPSASCYOH-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.45
Rot. Bonds2

About 9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one

9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one (PubChem CID 911271) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is 9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.

Molecular Properties

Compound Name9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
PubChem CID911271
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
SMILESCc1oc2c3c(ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1)OCCO3
InChIInChI=1S/C18H13NO6/c1-10-15(11-2-4-12(5-3-11)19(21)22)16(20)13-6-7-14-18(17(13)25-10)24-9-8-23-14/h2-7H,8-9H2,1H3
InChIKeyNTNZHMPSASCYOH-UHFFFAOYSA-N
XLogP3.45
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.45
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 9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The IUPAC name of 9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one (CID 911271) is 9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one.
What is the SMILES notation for 9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The canonical SMILES for 9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is Cc1oc2c3c(ccc2c(=O)c1-c1ccc([N+](=O)[O-])cc1)OCCO3.
What is the InChIKey of 9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
The InChIKey is NTNZHMPSASCYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c1-10-15(11-2-4-12(5-3-11)19(21)22)16(20)13-6-7-14-18(17(13)25-10)24-9-8-23-14/h2-7H,8-9H2,1H3.
What are the key properties of 9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one?
9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one has a molecular weight of 339.30 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8-(4-nitrophenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one is sourced from PubChem (CID 911271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).