2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one

C15H12BrN3O3 — CID 156635519

IUPAC2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one
SMILESCc1cc2c(cc1[N+](=O)[O-])c(=O)n(-c1cccc(Br)c1)n2C
InChIInChI=1S/C15H12BrN3O3/c1-9-6-14-12(8-13(9)19(21)22)15(20)18(17(14)2)11-5-3-4-10(16)7-11/h3-8H,1-2H3
InChIKeyLVYDJFIBKACYGU-UHFFFAOYSA-N
MW362.18 g/mol
LogP3.31
Rot. Bonds2

About 2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one

2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one (PubChem CID 156635519) has the molecular formula C15H12BrN3O3 and a molecular weight of 362.18 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one
PubChem CID156635519
Molecular FormulaC15H12BrN3O3
Molecular Weight362.18 g/mol
Exact Mass361.01
IUPAC Name2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one
SMILESCc1cc2c(cc1[N+](=O)[O-])c(=O)n(-c1cccc(Br)c1)n2C
InChIInChI=1S/C15H12BrN3O3/c1-9-6-14-12(8-13(9)19(21)22)15(20)18(17(14)2)11-5-3-4-10(16)7-11/h3-8H,1-2H3
InChIKeyLVYDJFIBKACYGU-UHFFFAOYSA-N
XLogP3.31
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one?
The IUPAC name of 2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one (CID 156635519) is 2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one.
What is the SMILES notation for 2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one?
The canonical SMILES for 2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one is Cc1cc2c(cc1[N+](=O)[O-])c(=O)n(-c1cccc(Br)c1)n2C.
What is the InChIKey of 2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one?
The InChIKey is LVYDJFIBKACYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O3/c1-9-6-14-12(8-13(9)19(21)22)15(20)18(17(14)2)11-5-3-4-10(16)7-11/h3-8H,1-2H3.
What are the key properties of 2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one?
2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one has a molecular weight of 362.18 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1,6-dimethyl-5-nitroindazol-3-one is sourced from PubChem (CID 156635519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).