methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate

C15H12ClNO7 — CID 7813414

IUPACmethyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)c2cc([N+](=O)[O-])ccc2Cl)oc1C
InChIInChI=1S/C15H12ClNO7/c1-8-11(14(18)22-2)6-10(24-8)7-23-15(19)12-5-9(17(20)21)3-4-13(12)16/h3-6H,7H2,1-2H3
InChIKeyIEIIMEQAZSFYOV-UHFFFAOYSA-N
MW353.71 g/mol
LogP3.29
Rot. Bonds5

About methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate

methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate (PubChem CID 7813414) has the molecular formula C15H12ClNO7 and a molecular weight of 353.71 g/mol. Its IUPAC name is methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
PubChem CID7813414
Molecular FormulaC15H12ClNO7
Molecular Weight353.71 g/mol
Exact Mass353.03
IUPAC Namemethyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(COC(=O)c2cc([N+](=O)[O-])ccc2Cl)oc1C
InChIInChI=1S/C15H12ClNO7/c1-8-11(14(18)22-2)6-10(24-8)7-23-15(19)12-5-9(17(20)21)3-4-13(12)16/h3-6H,7H2,1-2H3
InChIKeyIEIIMEQAZSFYOV-UHFFFAOYSA-N
XLogP3.29
TPSA108.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.71
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2-chloro-5-sulfamoylbenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7993888
methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2400855
methyl 5-[(4-chlorobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2481052
methyl 5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-methylfuran-3-carboxylate
CID 7995690
methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate
CID 78848397
methyl 5-[(3-hydroxynaphthalene-2-carbonyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 7812111
(1,3-dimethylpyrazol-4-yl)methyl 2-chloro-5-nitrobenzoate
CID 896244
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 7419100
(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 5-methylpyrazine-2-carboxylate
CID 18777229
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
methyl 5-[3-(4-chlorophenyl)sulfonylpropanoyloxymethyl]-2-methylfuran-3-carboxylate
CID 9491362
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-chloro-5-nitrobenzoate
CID 7813594

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate (CID 7813414) is methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(COC(=O)c2cc([N+](=O)[O-])ccc2Cl)oc1C.
What is the InChIKey of methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate?
The InChIKey is IEIIMEQAZSFYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO7/c1-8-11(14(18)22-2)6-10(24-8)7-23-15(19)12-5-9(17(20)21)3-4-13(12)16/h3-6H,7H2,1-2H3.
What are the key properties of methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate?
methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate has a molecular weight of 353.71 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-chloro-5-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 7813414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).