1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate

C39H42Br2N4O12 — CID 157209282

IUPAC1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate
SMILESBrCCBr.CO.COC(=O)c1ccc2cc[nH]c(=O)c2c1.COC(=O)c1ccc2ccn(CCO)c(=O)c2c1.O=C(NO)c1ccc2ccn(CCO)c(=O)c2c1
InChIInChI=1S/C13H13NO4.C12H12N2O4.C11H9NO3.C2H4Br2.CH4O/c1-18-13(17)10-3-2-9-4-5-14(6-7-15)12(16)11(9)8-10;15-6-5-14-4-3-8-1-2-9(11(16)13-18)7-10(8)12(14)17;1-15-11(14)8-3-2-7-4-5-12-10(13)9(7)6-8;3-1-2-4;1-2/h2-5,8,15H,6-7H2,1H3;1-4,7,15,18H,5-6H2,(H,13,16);2-6H,1H3,(H,12,13);1-2H2;2H,1H3
InChIKeyARSAEFROHSIRSB-UHFFFAOYSA-N
MW918.59 g/mol
LogP3.59
Rot. Bonds8

About 1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate

1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate (PubChem CID 157209282) has the molecular formula C39H42Br2N4O12 and a molecular weight of 918.59 g/mol. Its IUPAC name is 1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Name1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate
PubChem CID157209282
Molecular FormulaC39H42Br2N4O12
Molecular Weight918.59 g/mol
Exact Mass916.12
IUPAC Name1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate
SMILESBrCCBr.CO.COC(=O)c1ccc2cc[nH]c(=O)c2c1.COC(=O)c1ccc2ccn(CCO)c(=O)c2c1.O=C(NO)c1ccc2ccn(CCO)c(=O)c2c1
InChIInChI=1S/C13H13NO4.C12H12N2O4.C11H9NO3.C2H4Br2.CH4O/c1-18-13(17)10-3-2-9-4-5-14(6-7-15)12(16)11(9)8-10;15-6-5-14-4-3-8-1-2-9(11(16)13-18)7-10(8)12(14)17;1-15-11(14)8-3-2-7-4-5-12-10(13)9(7)6-8;3-1-2-4;1-2/h2-5,8,15H,6-7H2,1H3;1-4,7,15,18H,5-6H2,(H,13,16);2-6H,1H3,(H,12,13);1-2H2;2H,1H3
InChIKeyARSAEFROHSIRSB-UHFFFAOYSA-N
XLogP3.59
TPSA239.48 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.59
LogP ≤ 53.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate?
The IUPAC name of 1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate (CID 157209282) is 1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate.
What is the SMILES notation for 1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate?
The canonical SMILES for 1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate is BrCCBr.CO.COC(=O)c1ccc2cc[nH]c(=O)c2c1.COC(=O)c1ccc2ccn(CCO)c(=O)c2c1.O=C(NO)c1ccc2ccn(CCO)c(=O)c2c1.
What is the InChIKey of 1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate?
The InChIKey is ARSAEFROHSIRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4.C12H12N2O4.C11H9NO3.C2H4Br2.CH4O/c1-18-13(17)10-3-2-9-4-5-14(6-7-15)12(16)11(9)8-10;15-6-5-14-4-3-8-1-2-9(11(16)13-18)7-10(8)12(14)17;1-15-11(14)8-3-2-7-4-5-12-10(13)9(7)6-8;3-1-2-4;1-2/h2-5,8,15H,6-7H2,1H3;1-4,7,15,18H,5-6H2,(H,13,16);2-6H,1H3,(H,12,13);1-2H2;2H,1H3.
What are the key properties of 1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate?
1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate has a molecular weight of 918.59 g/mol, XLogP of 3.59, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibromoethane;N-hydroxy-2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxamide;methanol;methyl 2-(2-hydroxyethyl)-1-oxoisoquinoline-7-carboxylate;methyl 1-oxo-2H-isoquinoline-7-carboxylate is sourced from PubChem (CID 157209282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).