(6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone

C15H10BrN3O3 — CID 155535037

IUPAC(6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2ncc3cc([N+](=O)[O-])c(Br)cc32)c1
InChIInChI=1S/C15H10BrN3O3/c1-9-3-2-4-10(5-9)15(20)18-13-7-12(16)14(19(21)22)6-11(13)8-17-18/h2-8H,1H3
InChIKeyNWBPRYKKEBUZJM-UHFFFAOYSA-N
MW360.17 g/mol
LogP3.70
Rot. Bonds2

About (6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone

(6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone (PubChem CID 155535037) has the molecular formula C15H10BrN3O3 and a molecular weight of 360.17 g/mol. Its IUPAC name is (6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone.

Molecular Properties

Compound Name(6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone
PubChem CID155535037
Molecular FormulaC15H10BrN3O3
Molecular Weight360.17 g/mol
Exact Mass358.99
IUPAC Name(6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)n2ncc3cc([N+](=O)[O-])c(Br)cc32)c1
InChIInChI=1S/C15H10BrN3O3/c1-9-3-2-4-10(5-9)15(20)18-13-7-12(16)14(19(21)22)6-11(13)8-17-18/h2-8H,1H3
InChIKeyNWBPRYKKEBUZJM-UHFFFAOYSA-N
XLogP3.70
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 53.70
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 (6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone?
The IUPAC name of (6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone (CID 155535037) is (6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone.
What is the SMILES notation for (6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone?
The canonical SMILES for (6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone is Cc1cccc(C(=O)n2ncc3cc([N+](=O)[O-])c(Br)cc32)c1.
What is the InChIKey of (6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone?
The InChIKey is NWBPRYKKEBUZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O3/c1-9-3-2-4-10(5-9)15(20)18-13-7-12(16)14(19(21)22)6-11(13)8-17-18/h2-8H,1H3.
What are the key properties of (6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone?
(6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone has a molecular weight of 360.17 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone is sourced from PubChem (CID 155535037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).