1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate

C20H24Br2Cl2N4O4 — CID 159349167

IUPAC1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate
SMILESBrCCBr.CCOC(=O)C1(c2ccc(Cl)nn2)CC1.CCOC(=O)Cc1ccc(Cl)nn1
InChIInChI=1S/C10H11ClN2O2.C8H9ClN2O2.C2H4Br2/c1-2-15-9(14)10(5-6-10)7-3-4-8(11)13-12-7;1-2-13-8(12)5-6-3-4-7(9)11-10-6;3-1-2-4/h3-4H,2,5-6H2,1H3;3-4H,2,5H2,1H3;1-2H2
InChIKeyLHCMXVYLBFKRCN-UHFFFAOYSA-N
MW615.15 g/mol
LogP4.74
Rot. Bonds7

About 1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate

1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate (PubChem CID 159349167) has the molecular formula C20H24Br2Cl2N4O4 and a molecular weight of 615.15 g/mol. Its IUPAC name is 1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate
PubChem CID159349167
Molecular FormulaC20H24Br2Cl2N4O4
Molecular Weight615.15 g/mol
Exact Mass611.95
IUPAC Name1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate
SMILESBrCCBr.CCOC(=O)C1(c2ccc(Cl)nn2)CC1.CCOC(=O)Cc1ccc(Cl)nn1
InChIInChI=1S/C10H11ClN2O2.C8H9ClN2O2.C2H4Br2/c1-2-15-9(14)10(5-6-10)7-3-4-8(11)13-12-7;1-2-13-8(12)5-6-3-4-7(9)11-10-6;3-1-2-4/h3-4H,2,5-6H2,1H3;3-4H,2,5H2,1H3;1-2H2
InChIKeyLHCMXVYLBFKRCN-UHFFFAOYSA-N
XLogP4.74
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.15
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3,6-dichloropyridazin-4-yl)-4,4-difluorocyclohexane-1-carboxylate
CID 169092736
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
ethyl 2-(6-chloropyrazin-2-yl)acetate
CID 52987963
ethyl 2-(5-bromo-6-fluoro-2-pyridinyl)acetate
CID 133098162
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
ethyl 2-(4-bromo-5-chloro-2-pyridinyl)acetate
CID 133098224
ethyl 1-[6-(trifluoromethyl)-2-pyridinyl]cyclopropane-1-carboxylate
CID 165342758
ethyl 2-[6-(6-chloro-2-pyridinyl)-2-pyridinyl]acetate
CID 89419539
ethyl 8-(5-methoxy-2-pyridinyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 162342784
ethane;ethyl 1-(4-chloro-2-methylsulfanylpyrimidin-5-yl)cyclopropane-1-carboxylate
CID 176918998
ethyl 1-[6-(iodoamino)-3-pyridinyl]cyclopropane-1-carboxylate
CID 134605040

Frequently Asked Questions

What is the IUPAC name of 1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate?
The IUPAC name of 1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate (CID 159349167) is 1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for 1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate?
The canonical SMILES for 1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate is BrCCBr.CCOC(=O)C1(c2ccc(Cl)nn2)CC1.CCOC(=O)Cc1ccc(Cl)nn1.
What is the InChIKey of 1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate?
The InChIKey is LHCMXVYLBFKRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2.C8H9ClN2O2.C2H4Br2/c1-2-15-9(14)10(5-6-10)7-3-4-8(11)13-12-7;1-2-13-8(12)5-6-3-4-7(9)11-10-6;3-1-2-4/h3-4H,2,5-6H2,1H3;3-4H,2,5H2,1H3;1-2H2.
What are the key properties of 1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate?
1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate has a molecular weight of 615.15 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromoethane;ethyl 2-(6-chloropyridazin-3-yl)acetate;ethyl 1-(6-chloropyridazin-3-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 159349167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).