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

C16H11NO4 — CID 921915

IUPAC1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11NO4/c1-10-6-7-12(8-13(10)17(19)20)16(18)15-9-11-4-2-3-5-14(11)21-15/h2-9H,1H3
InChIKeyODGNRIQHXMHODO-UHFFFAOYSA-N
MW281.27 g/mol
LogP3.88
Rot. Bonds3

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

1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone (PubChem CID 921915) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is 1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone
PubChem CID921915
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11NO4/c1-10-6-7-12(8-13(10)17(19)20)16(18)15-9-11-4-2-3-5-14(11)21-15/h2-9H,1H3
InChIKeyODGNRIQHXMHODO-UHFFFAOYSA-N
XLogP3.88
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 53.88
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 1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of 1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone (CID 921915) is 1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for 1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for 1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)c2cc3ccccc3o2)cc1[N+](=O)[O-].
What is the InChIKey of 1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is ODGNRIQHXMHODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-10-6-7-12(8-13(10)17(19)20)16(18)15-9-11-4-2-3-5-14(11)21-15/h2-9H,1H3.
What are the key properties of 1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone?
1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 281.27 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-yl-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 921915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).