2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid

C11H9NO6 — CID 82111154

IUPAC2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid
SMILESCOc1cc([N+](=O)[O-])c2oc(CC(=O)O)cc2c1
InChIInChI=1S/C11H9NO6/c1-17-7-2-6-3-8(5-10(13)14)18-11(6)9(4-7)12(15)16/h2-4H,5H2,1H3,(H,13,14)
InChIKeyJBJHCTXZIMRYDL-UHFFFAOYSA-N
MW251.19 g/mol
LogP1.98
Rot. Bonds4

About 2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid

2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid (PubChem CID 82111154) has the molecular formula C11H9NO6 and a molecular weight of 251.19 g/mol. Its IUPAC name is 2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid.

Molecular Properties

Compound Name2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid
PubChem CID82111154
Molecular FormulaC11H9NO6
Molecular Weight251.19 g/mol
Exact Mass251.04
IUPAC Name2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid
SMILESCOc1cc([N+](=O)[O-])c2oc(CC(=O)O)cc2c1
InChIInChI=1S/C11H9NO6/c1-17-7-2-6-3-8(5-10(13)14)18-11(6)9(4-7)12(15)16/h2-4H,5H2,1H3,(H,13,14)
InChIKeyJBJHCTXZIMRYDL-UHFFFAOYSA-N
XLogP1.98
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.19
LogP ≤ 51.98
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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Related Compounds

2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
CID 171007604
2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid
CID 171002728
2-hydroxy-4-methoxy-6-nitrobenzoic acid
CID 170739780
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003
2-(3-bromo-5-methoxy-2-nitrophenyl)acetic acid
CID 171008028
[2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium
CID 123724158
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
methyl 2-(2-amino-4-methoxy-6-nitrophenyl)acetate
CID 171030688
ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate
CID 171018623
2-[6-(difluoromethyl)-2-methoxy-5-nitro-3-pyridinyl]acetic acid
CID 118803866
2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone
CID 171007807

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid?
The IUPAC name of 2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid (CID 82111154) is 2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid.
What is the SMILES notation for 2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid?
The canonical SMILES for 2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid is COc1cc([N+](=O)[O-])c2oc(CC(=O)O)cc2c1.
What is the InChIKey of 2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid?
The InChIKey is JBJHCTXZIMRYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO6/c1-17-7-2-6-3-8(5-10(13)14)18-11(6)9(4-7)12(15)16/h2-4H,5H2,1H3,(H,13,14).
What are the key properties of 2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid?
2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid has a molecular weight of 251.19 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid is sourced from PubChem (CID 82111154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).