(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate

C10H12N2O7 — CID 155576632

IUPAC(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
SMILESCOc1cc(COOC(N)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H12N2O7/c1-16-8-3-6(5-18-19-10(11)13)7(12(14)15)4-9(8)17-2/h3-4H,5H2,1-2H3,(H2,11,13)
InChIKeyCLYZSOYQVWIGBJ-UHFFFAOYSA-N
MW272.21 g/mol
LogP1.14
Rot. Bonds6

About (4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate

(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate (PubChem CID 155576632) has the molecular formula C10H12N2O7 and a molecular weight of 272.21 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
PubChem CID155576632
Molecular FormulaC10H12N2O7
Molecular Weight272.21 g/mol
Exact Mass272.06
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
SMILESCOc1cc(COOC(N)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H12N2O7/c1-16-8-3-6(5-18-19-10(11)13)7(12(14)15)4-9(8)17-2/h3-4H,5H2,1-2H3,(H2,11,13)
InChIKeyCLYZSOYQVWIGBJ-UHFFFAOYSA-N
XLogP1.14
TPSA123.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 51.14
H-Bond Donors ≤ 51
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-3-methylbutan-2-one
CID 59707797
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
methyl (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoate
CID 135564323
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
sodium (4,5-dimethoxy-2-nitrophenyl)methoxymethanone
CID 155726894
(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate
CID 67004053
[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyl-methylamino]-methyliminomethanesulfonic acid
CID 178051957

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate (CID 155576632) is (4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate is COc1cc(COOC(N)=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate?
The InChIKey is CLYZSOYQVWIGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7/c1-16-8-3-6(5-18-19-10(11)13)7(12(14)15)4-9(8)17-2/h3-4H,5H2,1-2H3,(H2,11,13).
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate?
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate has a molecular weight of 272.21 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate is sourced from PubChem (CID 155576632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).