3-[(4-nitrophenyl)methyl]-2H-indazole

C14H11N3O2 — CID 15354315

IUPAC3-[(4-nitrophenyl)methyl]-2H-indazole
SMILESO=[N+]([O-])c1ccc(Cc2[nH]nc3ccccc23)cc1
InChIInChI=1S/C14H11N3O2/c18-17(19)11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15-16-14/h1-8H,9H2,(H,15,16)
InChIKeyRFKNNFRPQRHPGW-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.06
Rot. Bonds3

About 3-[(4-nitrophenyl)methyl]-2H-indazole

3-[(4-nitrophenyl)methyl]-2H-indazole (PubChem CID 15354315) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-2H-indazole.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-2H-indazole
PubChem CID15354315
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name3-[(4-nitrophenyl)methyl]-2H-indazole
SMILESO=[N+]([O-])c1ccc(Cc2[nH]nc3ccccc23)cc1
InChIInChI=1S/C14H11N3O2/c18-17(19)11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15-16-14/h1-8H,9H2,(H,15,16)
InChIKeyRFKNNFRPQRHPGW-UHFFFAOYSA-N
XLogP3.06
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(4-nitrophenyl)methyl]-2H-indazole?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-2H-indazole (CID 15354315) is 3-[(4-nitrophenyl)methyl]-2H-indazole.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-2H-indazole?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-2H-indazole is O=[N+]([O-])c1ccc(Cc2[nH]nc3ccccc23)cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-2H-indazole?
The InChIKey is RFKNNFRPQRHPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c18-17(19)11-7-5-10(6-8-11)9-14-12-3-1-2-4-13(12)15-16-14/h1-8H,9H2,(H,15,16).
What are the key properties of 3-[(4-nitrophenyl)methyl]-2H-indazole?
3-[(4-nitrophenyl)methyl]-2H-indazole has a molecular weight of 253.26 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-2H-indazole is sourced from PubChem (CID 15354315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).