methyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen

C19H24Br2N4O4 — CID 158650215

IUPACmethyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen
SMILESCOC(=O)c1n[nH]c2cc(Br)ccc12.COC(=O)c1nn(C)c2cc(Br)ccc12.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C10H9BrN2O2.C9H7BrN2O2.4H2/c1-13-8-5-6(11)3-4-7(8)9(12-13)10(14)15-2;1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;;;;/h3-5H,1-2H3;2-4H,1H3,(H,11,12);4*1H
InChIKeyIBLNKGHHOUWGIH-UHFFFAOYSA-N
MW532.23 g/mol
LogP5.22
Rot. Bonds2

About methyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen

methyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen (PubChem CID 158650215) has the molecular formula C19H24Br2N4O4 and a molecular weight of 532.23 g/mol. Its IUPAC name is methyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen
PubChem CID158650215
Molecular FormulaC19H24Br2N4O4
Molecular Weight532.23 g/mol
Exact Mass530.02
IUPAC Namemethyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen
SMILESCOC(=O)c1n[nH]c2cc(Br)ccc12.COC(=O)c1nn(C)c2cc(Br)ccc12.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C10H9BrN2O2.C9H7BrN2O2.4H2/c1-13-8-5-6(11)3-4-7(8)9(12-13)10(14)15-2;1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;;;;/h3-5H,1-2H3;2-4H,1H3,(H,11,12);4*1H
InChIKeyIBLNKGHHOUWGIH-UHFFFAOYSA-N
XLogP5.22
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.23
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen?
The IUPAC name of methyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen (CID 158650215) is methyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen.
What is the SMILES notation for methyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen?
The canonical SMILES for methyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen is COC(=O)c1n[nH]c2cc(Br)ccc12.COC(=O)c1nn(C)c2cc(Br)ccc12.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of methyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen?
The InChIKey is IBLNKGHHOUWGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2.C9H7BrN2O2.4H2/c1-13-8-5-6(11)3-4-7(8)9(12-13)10(14)15-2;1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;;;;/h3-5H,1-2H3;2-4H,1H3,(H,11,12);4*1H.
What are the key properties of methyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen?
methyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen has a molecular weight of 532.23 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-1H-indazole-3-carboxylate;methyl 6-bromo-1-methylindazole-3-carboxylate;molecular hydrogen is sourced from PubChem (CID 158650215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).