benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate

C16H15NO6 — CID 87721315

IUPACbenzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate
SMILESCOc1cc(C)c([N+](=O)[O-])c(C(=O)OOCc2ccccc2)c1
InChIInChI=1S/C16H15NO6/c1-11-8-13(21-2)9-14(15(11)17(19)20)16(18)23-22-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyJZMHXSYHYFLCBS-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.20
Rot. Bonds6

About benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate

benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate (PubChem CID 87721315) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate.

Molecular Properties

Compound Namebenzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate
PubChem CID87721315
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Namebenzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate
SMILESCOc1cc(C)c([N+](=O)[O-])c(C(=O)OOCc2ccccc2)c1
InChIInChI=1S/C16H15NO6/c1-11-8-13(21-2)9-14(15(11)17(19)20)16(18)23-22-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
InChIKeyJZMHXSYHYFLCBS-UHFFFAOYSA-N
XLogP3.20
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.20
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-amino-2-nitro-5-phenylmethoxybenzoate
CID 66940393
methyl 5-(4-chlorophenoxy)-3-methyl-2-nitrobenzoate
CID 178095964
1-bromo-5-methoxy-3-methyl-2-nitrobenzene
CID 86107754
ethyl 3-formyl-5-methoxy-2-nitrobenzoate
CID 171025047
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-3-methyl-2-nitrobenzamide
CID 27865742
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
(4-phenylmethoxycarbonylphenyl) 3-methyl-4-nitrobenzoate
CID 1194547
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
phenyl-(2,3,5-trimethyl-4-nitrophenyl)methanone
CID 157134053

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate?
The IUPAC name of benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate (CID 87721315) is benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate.
What is the SMILES notation for benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate?
The canonical SMILES for benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate is COc1cc(C)c([N+](=O)[O-])c(C(=O)OOCc2ccccc2)c1.
What is the InChIKey of benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate?
The InChIKey is JZMHXSYHYFLCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-11-8-13(21-2)9-14(15(11)17(19)20)16(18)23-22-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3.
What are the key properties of benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate?
benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate has a molecular weight of 317.30 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate is sourced from PubChem (CID 87721315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).