(7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone

C16H11NO5 — CID 895198

IUPAC(7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone
SMILESCOc1cccc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)oc12
InChIInChI=1S/C16H11NO5/c1-21-13-4-2-3-11-9-14(22-16(11)13)15(18)10-5-7-12(8-6-10)17(19)20/h2-9H,1H3
InChIKeyIPXKWWPMUVBBCM-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.58
Rot. Bonds4

About (7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone

(7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone (PubChem CID 895198) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is (7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone
PubChem CID895198
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name(7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone
SMILESCOc1cccc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)oc12
InChIInChI=1S/C16H11NO5/c1-21-13-4-2-3-11-9-14(22-16(11)13)15(18)10-5-7-12(8-6-10)17(19)20/h2-9H,1H3
InChIKeyIPXKWWPMUVBBCM-UHFFFAOYSA-N
XLogP3.58
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.58
H-Bond Donors ≤ 50
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 (7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone (CID 895198) is (7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone is COc1cccc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)oc12.
What is the InChIKey of (7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone?
The InChIKey is IPXKWWPMUVBBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-21-13-4-2-3-11-9-14(22-16(11)13)15(18)10-5-7-12(8-6-10)17(19)20/h2-9H,1H3.
What are the key properties of (7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone?
(7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone has a molecular weight of 297.27 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-1-benzofuran-2-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 895198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).