tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione

C29H24BrN7O8 — CID 159501700

IUPACtert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione
SMILESCC(C)(C)OC(=O)n1nc(CBr)c2cc([N+](=O)[O-])ccc21.O=C1c2ccccc2C(=O)N1Cc1[nH]nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H10N4O4.C13H14BrN3O4/c21-15-10-3-1-2-4-11(10)16(22)19(15)8-14-12-7-9(20(23)24)5-6-13(12)17-18-14;1-13(2,3)21-12(18)16-11-5-4-8(17(19)20)6-9(11)10(7-14)15-16/h1-7H,8H2,(H,17,18);4-6H,7H2,1-3H3
InChIKeyLZLRLDOCTVELKP-UHFFFAOYSA-N
MW678.46 g/mol
LogP5.89
Rot. Bonds5

About tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione

tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione (PubChem CID 159501700) has the molecular formula C29H24BrN7O8 and a molecular weight of 678.46 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione
PubChem CID159501700
Molecular FormulaC29H24BrN7O8
Molecular Weight678.46 g/mol
Exact Mass677.09
IUPAC Nametert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione
SMILESCC(C)(C)OC(=O)n1nc(CBr)c2cc([N+](=O)[O-])ccc21.O=C1c2ccccc2C(=O)N1Cc1[nH]nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H10N4O4.C13H14BrN3O4/c21-15-10-3-1-2-4-11(10)16(22)19(15)8-14-12-7-9(20(23)24)5-6-13(12)17-18-14;1-13(2,3)21-12(18)16-11-5-4-8(17(19)20)6-9(11)10(7-14)15-16/h1-7H,8H2,(H,17,18);4-6H,7H2,1-3H3
InChIKeyLZLRLDOCTVELKP-UHFFFAOYSA-N
XLogP5.89
TPSA196.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.46
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione?
The IUPAC name of tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione (CID 159501700) is tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione is CC(C)(C)OC(=O)n1nc(CBr)c2cc([N+](=O)[O-])ccc21.O=C1c2ccccc2C(=O)N1Cc1[nH]nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione?
The InChIKey is LZLRLDOCTVELKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4.C13H14BrN3O4/c21-15-10-3-1-2-4-11(10)16(22)19(15)8-14-12-7-9(20(23)24)5-6-13(12)17-18-14;1-13(2,3)21-12(18)16-11-5-4-8(17(19)20)6-9(11)10(7-14)15-16/h1-7H,8H2,(H,17,18);4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione?
tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione has a molecular weight of 678.46 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 159501700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).