ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate

C11H15Br2NO5 — CID 14050529

IUPACethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate
SMILESCCOC(=O)/C(=N\OC1CC1(Br)Br)C1(C)OCCO1
InChIInChI=1S/C11H15Br2NO5/c1-3-16-9(15)8(10(2)17-4-5-18-10)14-19-7-6-11(7,12)13/h7H,3-6H2,1-2H3/b14-8+
InChIKeyDLXAKZAIYYTWTR-RIYZIHGNSA-N
MW401.05 g/mol
LogP1.94
Rot. Bonds5

About ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate

ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate (PubChem CID 14050529) has the molecular formula C11H15Br2NO5 and a molecular weight of 401.05 g/mol. Its IUPAC name is ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate
PubChem CID14050529
Molecular FormulaC11H15Br2NO5
Molecular Weight401.05 g/mol
Exact Mass398.93
IUPAC Nameethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate
SMILESCCOC(=O)/C(=N\OC1CC1(Br)Br)C1(C)OCCO1
InChIInChI=1S/C11H15Br2NO5/c1-3-16-9(15)8(10(2)17-4-5-18-10)14-19-7-6-11(7,12)13/h7H,3-6H2,1-2H3/b14-8+
InChIKeyDLXAKZAIYYTWTR-RIYZIHGNSA-N
XLogP1.94
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.05
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[2-(chloromethyl)-1,3-dioxolan-2-yl]-2-hydroxyiminoacetate
CID 12821114
ethyl 5,8-dioxaspiro[3.4]octane-2-carboxylate
CID 86713762
ethyl 2-[1-(dihydroxymethyl)cyclobutyl]-2-methoxyiminoacetate
CID 54478199
ethyl 2-(4-chlorocyclohexyl)oxyimino-3-oxobutanoate
CID 54202379
ethyl (2E)-2-hydroxyimino-2-(1-methylcyclopropyl)acetate
CID 134854762
ethyl (2Z)-2-methoxyimino-2-(3-methyldioxan-3-yl)acetate
CID 88648048
ethyl 2-[(3'aR)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]propanoate
CID 155016731
ethyl 2-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]propanoate
CID 155087803
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate
CID 132576255
ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate
CID 76623261
ethyl (2E)-2-acetyloxyimino-3-oxobutanoate
CID 5355495
ethyl 2-bromo-2-fluorocyclopropane-1-carboxylate
CID 22371314

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate?
The IUPAC name of ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate (CID 14050529) is ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate.
What is the SMILES notation for ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate?
The canonical SMILES for ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate is CCOC(=O)/C(=N\OC1CC1(Br)Br)C1(C)OCCO1.
What is the InChIKey of ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate?
The InChIKey is DLXAKZAIYYTWTR-RIYZIHGNSA-N. The full InChI is InChI=1S/C11H15Br2NO5/c1-3-16-9(15)8(10(2)17-4-5-18-10)14-19-7-6-11(7,12)13/h7H,3-6H2,1-2H3/b14-8+.
What are the key properties of ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate?
ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate has a molecular weight of 401.05 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(2,2-dibromocyclopropyl)oxyimino-2-(2-methyl-1,3-dioxolan-2-yl)acetate is sourced from PubChem (CID 14050529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).