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

C12H11NO5 — CID 12515813

IUPACethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H11NO5/c1-3-17-12(14)11-7(2)18-10-5-4-8(13(15)16)6-9(10)11/h4-6H,3H2,1-2H3
InChIKeyIJHJFWWNVZBRIA-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.83
Rot. Bonds3

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

ethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate (PubChem CID 12515813) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is ethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
PubChem CID12515813
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Nameethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H11NO5/c1-3-17-12(14)11-7(2)18-10-5-4-8(13(15)16)6-9(10)11/h4-6H,3H2,1-2H3
InChIKeyIJHJFWWNVZBRIA-UHFFFAOYSA-N
XLogP2.83
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.83
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

4-[3-(5-Methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]butan-2-one
CID 744014
(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone
CID 11473234
1-(5-Nitro-1-benzofuran-2-YL)ethanone
CID 520023
2-Nitrodibenzofuran
CID 88729
Ethyl (2Z)-2-[(Z)-benzoyl]-3-[5-(3-nitrophenyl)furan-2-YL]prop-2-enoate
CID 5760102
5-Nitro-1-benzofuran
CID 595897
2-Benzofurancarboxylic acid, 5-nitro-, ethyl ester
CID 1382954
4-[3-(5-Methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one
CID 704781
2-Butyl-5-nitrobenzofuran
CID 9837358
(2-Butyl-5-nitrobenzofuran-3-yl)(4-(3-dibutylaminopropoxy)phenyl)methanone
CID 10209258
Methyl 2-methyl-5-(3-nitrobenzoyloxy)-1-benzofuran-3-carboxylate
CID 1345724
Dibenzofuran, 2,8-dinitro-
CID 154576

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate (CID 12515813) is ethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of ethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate?
The InChIKey is IJHJFWWNVZBRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-3-17-12(14)11-7(2)18-10-5-4-8(13(15)16)6-9(10)11/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate?
ethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate has a molecular weight of 249.22 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-nitro-1-benzofuran-3-carboxylate is sourced from PubChem (CID 12515813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).