potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide

C62H83BrCl3KN5NaO15 — CID 158298672

IUPACpotassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide
SMILESCCC1CCOC1.CCOC(=O)Cc1ncccc1Cl.CCOC(=O)c1cc(C2CCOC2)n2cccc(Cl)c12.COC(Br)C1CCOC1.COCC1CCOC1.O=C(O)c1cc(C2CCOC2)n2cccc(Cl)c12.[C-]#N.[C-]#[N+]CC1CCOC1.[K+].[Na+].[OH-]
InChIInChI=1S/C15H16ClNO3.C13H12ClNO3.C9H10ClNO2.C6H11BrO2.C6H9NO.C6H12O2.C6H12O.CN.K.Na.H2O/c1-2-20-15(18)11-8-13(10-5-7-19-9-10)17-6-3-4-12(16)14(11)17;14-10-2-1-4-15-11(8-3-5-18-7-8)6-9(12(10)15)13(16)17;1-2-13-9(12)6-8-7(10)4-3-5-11-8;1-8-6(7)5-2-3-9-4-5;2*1-7-4-6-2-3-8-5-6;1-2-6-3-4-7-5-6;1-2;;;/h3-4,6,8,10H,2,5,7,9H2,1H3;1-2,4,6,8H,3,5,7H2,(H,16,17);3-5H,2,6H2,1H3;5-6H,2-4H2,1H3;6H,2-5H2;6H,2-5H2,1H3;6H,2-5H2,1H3;;;;1H2/q;;;;;;;-1;2*+1;/p-1
InChIKeyIBIKBJHKOQPADO-UHFFFAOYSA-M
MW1386.72 g/mol
LogP6.27
Rot. Bonds14

About potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide

potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide (PubChem CID 158298672) has the molecular formula C62H83BrCl3KN5NaO15 and a molecular weight of 1386.72 g/mol. Its IUPAC name is potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide.

Molecular Properties

Compound Namepotassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide
PubChem CID158298672
Molecular FormulaC62H83BrCl3KN5NaO15
Molecular Weight1386.72 g/mol
Exact Mass1383.37
IUPAC Namepotassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide
SMILESCCC1CCOC1.CCOC(=O)Cc1ncccc1Cl.CCOC(=O)c1cc(C2CCOC2)n2cccc(Cl)c12.COC(Br)C1CCOC1.COCC1CCOC1.O=C(O)c1cc(C2CCOC2)n2cccc(Cl)c12.[C-]#N.[C-]#[N+]CC1CCOC1.[K+].[Na+].[OH-]
InChIInChI=1S/C15H16ClNO3.C13H12ClNO3.C9H10ClNO2.C6H11BrO2.C6H9NO.C6H12O2.C6H12O.CN.K.Na.H2O/c1-2-20-15(18)11-8-13(10-5-7-19-9-10)17-6-3-4-12(16)14(11)17;14-10-2-1-4-15-11(8-3-5-18-7-8)6-9(12(10)15)13(16)17;1-2-13-9(12)6-8-7(10)4-3-5-11-8;1-8-6(7)5-2-3-9-4-5;2*1-7-4-6-2-3-8-5-6;1-2-6-3-4-7-5-6;1-2;;;/h3-4,6,8,10H,2,5,7,9H2,1H3;1-2,4,6,8H,3,5,7H2,(H,16,17);3-5H,2,6H2,1H3;5-6H,2-4H2,1H3;6H,2-5H2;6H,2-5H2,1H3;6H,2-5H2,1H3;;;;1H2/q;;;;;;;-1;2*+1;/p-1
InChIKeyIBIKBJHKOQPADO-UHFFFAOYSA-M
XLogP6.27
TPSA243.60 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001386.72
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide?
The IUPAC name of potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide (CID 158298672) is potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide.
What is the SMILES notation for potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide?
The canonical SMILES for potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide is CCC1CCOC1.CCOC(=O)Cc1ncccc1Cl.CCOC(=O)c1cc(C2CCOC2)n2cccc(Cl)c12.COC(Br)C1CCOC1.COCC1CCOC1.O=C(O)c1cc(C2CCOC2)n2cccc(Cl)c12.[C-]#N.[C-]#[N+]CC1CCOC1.[K+].[Na+].[OH-].
What is the InChIKey of potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide?
The InChIKey is IBIKBJHKOQPADO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16ClNO3.C13H12ClNO3.C9H10ClNO2.C6H11BrO2.C6H9NO.C6H12O2.C6H12O.CN.K.Na.H2O/c1-2-20-15(18)11-8-13(10-5-7-19-9-10)17-6-3-4-12(16)14(11)17;14-10-2-1-4-15-11(8-3-5-18-7-8)6-9(12(10)15)13(16)17;1-2-13-9(12)6-8-7(10)4-3-5-11-8;1-8-6(7)5-2-3-9-4-5;2*1-7-4-6-2-3-8-5-6;1-2-6-3-4-7-5-6;1-2;;;/h3-4,6,8,10H,2,5,7,9H2,1H3;1-2,4,6,8H,3,5,7H2,(H,16,17);3-5H,2,6H2,1H3;5-6H,2-4H2,1H3;6H,2-5H2;6H,2-5H2,1H3;6H,2-5H2,1H3;;;;1H2/q;;;;;;;-1;2*+1;/p-1.
What are the key properties of potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide?
potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide has a molecular weight of 1386.72 g/mol, XLogP of 6.27, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;3-[bromo(methoxy)methyl]oxolane;8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylic acid;ethyl 8-chloro-3-(oxolan-3-yl)indolizine-1-carboxylate;ethyl 2-(3-chloro-2-pyridinyl)acetate;3-ethyloxolane;3-(isocyanomethyl)oxolane;3-(methoxymethyl)oxolane;cyanide;hydroxide is sourced from PubChem (CID 158298672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).