2-indazol-2-yl-1-(4-nitrophenyl)ethanone

C15H11N3O3 — CID 57382194

IUPAC2-indazol-2-yl-1-(4-nitrophenyl)ethanone
SMILESO=C(Cn1cc2ccccc2n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O3/c19-15(11-5-7-13(8-6-11)18(20)21)10-17-9-12-3-1-2-4-14(12)16-17/h1-9H,10H2
InChIKeyYKLMJRWVTCBIMC-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.83
Rot. Bonds4

About 2-indazol-2-yl-1-(4-nitrophenyl)ethanone

2-indazol-2-yl-1-(4-nitrophenyl)ethanone (PubChem CID 57382194) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-indazol-2-yl-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-indazol-2-yl-1-(4-nitrophenyl)ethanone
PubChem CID57382194
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name2-indazol-2-yl-1-(4-nitrophenyl)ethanone
SMILESO=C(Cn1cc2ccccc2n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N3O3/c19-15(11-5-7-13(8-6-11)18(20)21)10-17-9-12-3-1-2-4-14(12)16-17/h1-9H,10H2
InChIKeyYKLMJRWVTCBIMC-UHFFFAOYSA-N
XLogP2.83
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.83
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-indazol-2-yl-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-indazol-2-yl-1-(4-nitrophenyl)ethanone (CID 57382194) is 2-indazol-2-yl-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-indazol-2-yl-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-indazol-2-yl-1-(4-nitrophenyl)ethanone is O=C(Cn1cc2ccccc2n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-indazol-2-yl-1-(4-nitrophenyl)ethanone?
The InChIKey is YKLMJRWVTCBIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c19-15(11-5-7-13(8-6-11)18(20)21)10-17-9-12-3-1-2-4-14(12)16-17/h1-9H,10H2.
What are the key properties of 2-indazol-2-yl-1-(4-nitrophenyl)ethanone?
2-indazol-2-yl-1-(4-nitrophenyl)ethanone has a molecular weight of 281.27 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-indazol-2-yl-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 57382194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).