methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate

C11H9NO5 — CID 71673838

IUPACmethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H9NO5/c1-6-10(11(13)16-2)8-5-7(12(14)15)3-4-9(8)17-6/h3-5H,1-2H3
InChIKeyQFWLTWCGQOPUIP-UHFFFAOYSA-N
MW235.19 g/mol
LogP2.44
Rot. Bonds2

About methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate

methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate (PubChem CID 71673838) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
PubChem CID71673838
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Namemethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C11H9NO5/c1-6-10(11(13)16-2)8-5-7(12(14)15)3-4-9(8)17-6/h3-5H,1-2H3
InChIKeyQFWLTWCGQOPUIP-UHFFFAOYSA-N
XLogP2.44
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 52.44
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

methyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 7113484
methyl 2-methyl-5-[(3-nitrophenyl)methoxy]-1-benzofuran-3-carboxylate
CID 700014
(4-hydroxyphenyl)-(2-methyl-5-nitro-1-benzofuran-3-yl)methanone
CID 54199462
(3-acetyl-2-methyl-1-benzofuran-5-yl) 4-nitrobenzoate
CID 918876
methyl 2-methyl-5-[(4-methyl-3-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 2938246
ethyl 2-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 4089737
methyl 2-methyl-5-(trifluoromethoxy)-1-benzofuran-3-carboxylate
CID 178077306
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
methyl 2-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1-benzofuran-3-carboxylate
CID 157318510
ethyl 6-nitro-4-oxo-2-phenylchromene-3-carboxylate
CID 132514498
methyl 5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 854564
methyl 2-methyl-5-[(2,4,5-trimethylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 1304159

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate (CID 71673838) is methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate?
The InChIKey is QFWLTWCGQOPUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-6-10(11(13)16-2)8-5-7(12(14)15)3-4-9(8)17-6/h3-5H,1-2H3.
What are the key properties of methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate?
methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate has a molecular weight of 235.19 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 71673838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).