1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone

C11H9NO5 — CID 12809468

IUPAC1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone
SMILESCOc1ccc([N+](=O)[O-])c2oc(C(C)=O)cc12
InChIInChI=1S/C11H9NO5/c1-6(13)10-5-7-9(16-2)4-3-8(12(14)15)11(7)17-10/h3-5H,1-2H3
InChIKeyJGDQOEBEILDTNC-UHFFFAOYSA-N
MW235.19 g/mol
LogP2.55
Rot. Bonds3

About 1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone

1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone (PubChem CID 12809468) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone
PubChem CID12809468
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone
SMILESCOc1ccc([N+](=O)[O-])c2oc(C(C)=O)cc12
InChIInChI=1S/C11H9NO5/c1-6(13)10-5-7-9(16-2)4-3-8(12(14)15)11(7)17-10/h3-5H,1-2H3
InChIKeyJGDQOEBEILDTNC-UHFFFAOYSA-N
XLogP2.55
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 52.55
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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Related Compounds

7-acetyl-4-methoxy-1-benzofuran-2-carboxamide
CID 13258186
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
ethane;7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-4-nitro-1-benzofuran
CID 142854131
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
1-(4-chloro-2-methoxy-6-nitrophenyl)ethanone
CID 171009212
N,N-diethyl-4,7-dimethoxy-1-benzofuran-2-carboxamide
CID 163459756
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
1-[3-methoxy-4-(4-methylsulfonyl-2-nitrophenoxy)phenyl]ethanone
CID 9112487
1-[4-(4-methoxy-3-nitrophenoxy)phenyl]ethanone
CID 103201761
1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanone
CID 115964241

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone?
The IUPAC name of 1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone (CID 12809468) is 1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone?
The canonical SMILES for 1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone is COc1ccc([N+](=O)[O-])c2oc(C(C)=O)cc12.
What is the InChIKey of 1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone?
The InChIKey is JGDQOEBEILDTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-6(13)10-5-7-9(16-2)4-3-8(12(14)15)11(7)17-10/h3-5H,1-2H3.
What are the key properties of 1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone?
1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone has a molecular weight of 235.19 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-7-nitro-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 12809468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).