(5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone

C16H11NO5 — CID 942248

IUPAC(5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone
SMILESCc1oc2ccc(O)cc2c1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11NO5/c1-9-15(13-8-12(18)6-7-14(13)22-9)16(19)10-2-4-11(5-3-10)17(20)21/h2-8,18H,1H3
InChIKeyLSJQEBFYNGYQLZ-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.59
Rot. Bonds3

About (5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone

(5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone (PubChem CID 942248) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone
PubChem CID942248
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name(5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone
SMILESCc1oc2ccc(O)cc2c1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H11NO5/c1-9-15(13-8-12(18)6-7-14(13)22-9)16(19)10-2-4-11(5-3-10)17(20)21/h2-8,18H,1H3
InChIKeyLSJQEBFYNGYQLZ-UHFFFAOYSA-N
XLogP3.59
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone (CID 942248) is (5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone is Cc1oc2ccc(O)cc2c1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone?
The InChIKey is LSJQEBFYNGYQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-9-15(13-8-12(18)6-7-14(13)22-9)16(19)10-2-4-11(5-3-10)17(20)21/h2-8,18H,1H3.
What are the key properties of (5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone?
(5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone has a molecular weight of 297.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-methyl-1-benzofuran-3-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 942248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).