methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate

C16H15NO9 — CID 2530772

IUPACmethyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])o1
InChIInChI=1S/C16H15NO9/c1-22-13-6-10(11(17(20)21)7-14(13)23-2)15(18)25-8-9-4-5-12(26-9)16(19)24-3/h4-7H,8H2,1-3H3
InChIKeySUPHIZVLQDONCJ-UHFFFAOYSA-N
MW365.29 g/mol
LogP2.35
Rot. Bonds7

About methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate

methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate (PubChem CID 2530772) has the molecular formula C16H15NO9 and a molecular weight of 365.29 g/mol. Its IUPAC name is methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate
PubChem CID2530772
Molecular FormulaC16H15NO9
Molecular Weight365.29 g/mol
Exact Mass365.07
IUPAC Namemethyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])o1
InChIInChI=1S/C16H15NO9/c1-22-13-6-10(11(17(20)21)7-14(13)23-2)15(18)25-8-9-4-5-12(26-9)16(19)24-3/h4-7H,8H2,1-3H3
InChIKeySUPHIZVLQDONCJ-UHFFFAOYSA-N
XLogP2.35
TPSA127.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2400855
(4-bromophenyl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 2629993
methyl 5-[(2,3,4-trimethoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2522067
methyl 5-[[2-(4-chloro-3-nitrobenzoyl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2616792
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
CID 7235720
methyl 5-[(3,5-dimethoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2516450
(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
methyl 5-[[4-(difluoromethoxy)-3-methoxybenzoyl]oxymethyl]furan-2-carboxylate
CID 2606973
methyl 5-[(5-chloro-2-hydroxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2602831
methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate
CID 175533317

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate (CID 2530772) is methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])o1.
What is the InChIKey of methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate?
The InChIKey is SUPHIZVLQDONCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO9/c1-22-13-6-10(11(17(20)21)7-14(13)23-2)15(18)25-8-9-4-5-12(26-9)16(19)24-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate?
methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate has a molecular weight of 365.29 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 2530772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).