ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate

C13H13NO6 — CID 70200367

IUPACethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c([N+](=O)[O-])ccc(CO)c12
InChIInChI=1S/C13H13NO6/c1-3-19-13(16)10-7(2)20-12-9(14(17)18)5-4-8(6-15)11(10)12/h4-5,15H,3,6H2,1-2H3
InChIKeyCEBHIYAETVERPP-UHFFFAOYSA-N
MW279.25 g/mol
LogP2.32
Rot. Bonds4

About ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate

ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate (PubChem CID 70200367) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate
PubChem CID70200367
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Nameethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c([N+](=O)[O-])ccc(CO)c12
InChIInChI=1S/C13H13NO6/c1-3-19-13(16)10-7(2)20-12-9(14(17)18)5-4-8(6-15)11(10)12/h4-5,15H,3,6H2,1-2H3
InChIKeyCEBHIYAETVERPP-UHFFFAOYSA-N
XLogP2.32
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 19994719
ethyl 6-methyl-3-[(2-nitrophenyl)methyl]-4-oxofuro[2,3-d]pyrimidine-5-carboxylate
CID 8651961
(4-carbamoyl-2-nitrophenyl)methyl 2,4,5-trimethylfuran-3-carboxylate
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ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl 7-fluoro-2-methyl-1-benzofuran-3-carboxylate
CID 83397358
ethyl 3-cyano-2-iodo-6-nitrobenzoate
CID 134641517
diethyl 2-methyl-5-(2-nitro-4-sulfamoylanilino)furan-3,4-dicarboxylate
CID 108776162
ethyl 3-[(E)-2-dimethylarsanylethenyl]-2,6-dinitrobenzoate
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CID 134644583

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate (CID 70200367) is ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c([N+](=O)[O-])ccc(CO)c12.
What is the InChIKey of ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate?
The InChIKey is CEBHIYAETVERPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c1-3-19-13(16)10-7(2)20-12-9(14(17)18)5-4-8(6-15)11(10)12/h4-5,15H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate?
ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate has a molecular weight of 279.25 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hydroxymethyl)-2-methyl-7-nitro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 70200367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).