3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene

C17H13NO4 — CID 69398684

IUPAC3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene
SMILESCC1(C)C=Cc2c(ccc3oc4c([N+](=O)[O-])cccc4c23)O1
InChIInChI=1S/C17H13NO4/c1-17(2)9-8-10-13(22-17)6-7-14-15(10)11-4-3-5-12(18(19)20)16(11)21-14/h3-9H,1-2H3
InChIKeyURKCCTMWOSUVOV-UHFFFAOYSA-N
MW295.29 g/mol
LogP4.68
Rot. Bonds1

About 3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene

3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene (PubChem CID 69398684) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene.

Molecular Properties

Compound Name3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene
PubChem CID69398684
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene
SMILESCC1(C)C=Cc2c(ccc3oc4c([N+](=O)[O-])cccc4c23)O1
InChIInChI=1S/C17H13NO4/c1-17(2)9-8-10-13(22-17)6-7-14-15(10)11-4-3-5-12(18(19)20)16(11)21-14/h3-9H,1-2H3
InChIKeyURKCCTMWOSUVOV-UHFFFAOYSA-N
XLogP4.68
TPSA65.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene?
The IUPAC name of 3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene (CID 69398684) is 3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene.
What is the SMILES notation for 3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene?
The canonical SMILES for 3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene is CC1(C)C=Cc2c(ccc3oc4c([N+](=O)[O-])cccc4c23)O1.
What is the InChIKey of 3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene?
The InChIKey is URKCCTMWOSUVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-17(2)9-8-10-13(22-17)6-7-14-15(10)11-4-3-5-12(18(19)20)16(11)21-14/h3-9H,1-2H3.
What are the key properties of 3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene?
3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene has a molecular weight of 295.29 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-8-nitro-[1]benzofuro[3,2-f]chromene is sourced from PubChem (CID 69398684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).