2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone

C15H10BrN3O3 — CID 139050536

IUPAC2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone
SMILESO=C(Cn1nc(Br)c2cc([N+](=O)[O-])ccc21)c1ccccc1
InChIInChI=1S/C15H10BrN3O3/c16-15-12-8-11(19(21)22)6-7-13(12)18(17-15)9-14(20)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyALEPOFLNXMSESG-UHFFFAOYSA-N
MW360.17 g/mol
LogP3.59
Rot. Bonds4

About 2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone

2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone (PubChem CID 139050536) has the molecular formula C15H10BrN3O3 and a molecular weight of 360.17 g/mol. Its IUPAC name is 2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone
PubChem CID139050536
Molecular FormulaC15H10BrN3O3
Molecular Weight360.17 g/mol
Exact Mass358.99
IUPAC Name2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone
SMILESO=C(Cn1nc(Br)c2cc([N+](=O)[O-])ccc21)c1ccccc1
InChIInChI=1S/C15H10BrN3O3/c16-15-12-8-11(19(21)22)6-7-13(12)18(17-15)9-14(20)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyALEPOFLNXMSESG-UHFFFAOYSA-N
XLogP3.59
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.17
LogP ≤ 53.59
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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Related Compounds

2-(3-amino-3-oxopropyl)-3-(3-nitrobenzoyl)-2H-indazole 1-oxide
CID 24819986
2-Indazol-2-yl-1-(4-nitrophenyl)ethanone
CID 57382194
(5-nitro-1H-indazol-1-yl)(phenyl)methanone
CID 153684625
(6-Bromo-5-nitroindazol-1-yl)-phenylmethanone
CID 155532923
(6-Bromo-5-nitroindazol-1-yl)-(3-methylphenyl)methanone
CID 155535037
1-(1-Benzyl-6-nitroindazol-3-yl)-2,2,2-trifluoroethanone
CID 140120664
(3-Bromo-4-fluorophenyl)-(1-cyclohexyl-6-nitroindazol-3-yl)methanone
CID 176664728
(3-Bromo-4-fluorophenyl)-(1-cyclopentyl-6-nitroindazol-3-yl)methanone
CID 176664740
3-Bromo-5-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]indazole
CID 177942924
3-(5-Nitroindazol-1-yl)-1,3-diphenylpropan-1-one
CID 134844775
1-[(2-Nitrophenyl)methyl]indazole-3-carboxamide
CID 21799804
1-(1-Methyl-5-nitroindazol-3-yl)prop-2-yn-1-one
CID 57685958

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone?
The IUPAC name of 2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone (CID 139050536) is 2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone is O=C(Cn1nc(Br)c2cc([N+](=O)[O-])ccc21)c1ccccc1.
What is the InChIKey of 2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone?
The InChIKey is ALEPOFLNXMSESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O3/c16-15-12-8-11(19(21)22)6-7-13(12)18(17-15)9-14(20)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone?
2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone has a molecular weight of 360.17 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-nitroindazol-1-yl)-1-phenylethanone is sourced from PubChem (CID 139050536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).