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

C13H11NO6 — CID 53253836

IUPACmethyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate
SMILESCOC(=O)c1oc(-c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C13H11NO6/c1-18-11-7-10(20-12(11)13(15)19-2)8-3-5-9(6-4-8)14(16)17/h3-7H,1-2H3
InChIKeyIEWYINFPIOVRFH-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.65
Rot. Bonds4

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

methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 53253836) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID53253836
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Namemethyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate
SMILESCOC(=O)c1oc(-c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C13H11NO6/c1-18-11-7-10(20-12(11)13(15)19-2)8-3-5-9(6-4-8)14(16)17/h3-7H,1-2H3
InChIKeyIEWYINFPIOVRFH-UHFFFAOYSA-N
XLogP2.65
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.65
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

methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
diethyl 5-(4-nitrophenyl)furan-2,3-dicarboxylate
CID 164671795
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
5-bromo-7-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 134151377
methyl 6,7-dimethoxy-2-(4-nitrophenyl)quinoline-3-carboxylate
CID 5329284
2-methoxy-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956268
ethyl 2,5-bis(4-nitrophenyl)furan-3-carboxylate
CID 44632724
methyl 6-nitro-2,1-benzoxazole-3-carboxylate
CID 12576421
5-methoxy-2-(4-nitrophenyl)-1-benzofuran
CID 11680584
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
methyl 2-methoxy-5-(4-nitrophenyl)sulfanylbenzoate
CID 91878933
[2-(2-methoxyphenyl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7691509

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate (CID 53253836) is methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate is COC(=O)c1oc(-c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is IEWYINFPIOVRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-18-11-7-10(20-12(11)13(15)19-2)8-3-5-9(6-4-8)14(16)17/h3-7H,1-2H3.
What are the key properties of methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate?
methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 277.23 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 53253836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).