ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate

C14H13NO5 — CID 95911134

IUPACethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H13NO5/c1-3-19-14(16)13-7-6-12(20-13)10-5-4-9(2)11(8-10)15(17)18/h4-8H,3H2,1-2H3
InChIKeyLYWSDBKMANZIJX-UHFFFAOYSA-N
MW275.26 g/mol
LogP3.34
Rot. Bonds4

About ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate

ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate (PubChem CID 95911134) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
PubChem CID95911134
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Nameethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H13NO5/c1-3-19-14(16)13-7-6-12(20-13)10-5-4-9(2)11(8-10)15(17)18/h4-8H,3H2,1-2H3
InChIKeyLYWSDBKMANZIJX-UHFFFAOYSA-N
XLogP3.34
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 53.34
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

prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911136
ethyl (Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 2293752
[2-(2,4-dimethylphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355801
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid
CID 68606562
[2-(methylamino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691528
ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate
CID 169333360
ethyl 2-amino-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]propanoate
CID 170885336
ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate
CID 91679491
ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675688
[2-(3,5-dimethylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691612
(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate?
The IUPAC name of ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate (CID 95911134) is ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate is CCOC(=O)c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1.
What is the InChIKey of ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate?
The InChIKey is LYWSDBKMANZIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-3-19-14(16)13-7-6-12(20-13)10-5-4-9(2)11(8-10)15(17)18/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate?
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 95911134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).