methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate

C14H13NO6 — CID 79085289

IUPACmethyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Oc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C14H13NO6/c1-9(11-7-8-13(21-11)14(16)19-2)20-12-6-4-3-5-10(12)15(17)18/h3-9H,1-2H3
InChIKeySTOMBDUTLZJBOP-UHFFFAOYSA-N
MW291.26 g/mol
LogP3.11
Rot. Bonds5

About methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate

methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate (PubChem CID 79085289) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate
PubChem CID79085289
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Namemethyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(C)Oc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C14H13NO6/c1-9(11-7-8-13(21-11)14(16)19-2)20-12-6-4-3-5-10(12)15(17)18/h3-9H,1-2H3
InChIKeySTOMBDUTLZJBOP-UHFFFAOYSA-N
XLogP3.11
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
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

(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
(2-nitrophenyl) 5-bromofuran-2-carboxylate
CID 833292
methyl 5-[1-(4-bromo-2-methylphenoxy)ethyl]furan-2-carboxylate
CID 79084765
5-[1-(2-fluoro-6-nitrophenoxy)ethyl]furan-2-carboxylic acid
CID 104831546
methyl 5-[1-(5-bromo-2-chlorophenoxy)ethyl]furan-2-carboxylate
CID 79084422
5-[(2-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19446371
(2-nitrophenyl) N-propan-2-ylcarbamate
CID 11241573
(2R)-2-(2-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7503731
methyl 5-[1-(4-carbamoylphenoxy)ethyl]furan-2-carboxylate
CID 79085923
methyl 5-[1-(3-ethoxyphenoxy)ethyl]furan-2-carboxylate
CID 79086049
2-(2-nitrophenoxy)-N-[8-[2-(2-nitrophenoxy)propanoylamino]octyl]propanamide
CID 17233381
N-(4-acetamidophenyl)-2-(2-nitrophenoxy)propanamide
CID 4810380

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate (CID 79085289) is methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate is COC(=O)c1ccc(C(C)Oc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate?
The InChIKey is STOMBDUTLZJBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-9(11-7-8-13(21-11)14(16)19-2)20-12-6-4-3-5-10(12)15(17)18/h3-9H,1-2H3.
What are the key properties of methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate?
methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate has a molecular weight of 291.26 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-(2-nitrophenoxy)ethyl]furan-2-carboxylate is sourced from PubChem (CID 79085289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).