4-methyl-5-(4-nitrophenoxy)-1H-indazole

C14H11N3O3 — CID 22933895

IUPAC4-methyl-5-(4-nitrophenoxy)-1H-indazole
SMILESCc1c(Oc2ccc([N+](=O)[O-])cc2)ccc2[nH]ncc12
InChIInChI=1S/C14H11N3O3/c1-9-12-8-15-16-13(12)6-7-14(9)20-11-4-2-10(3-5-11)17(18)19/h2-8H,1H3,(H,15,16)
InChIKeyKAXXVMMCWKBPAE-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.57
Rot. Bonds3

About 4-methyl-5-(4-nitrophenoxy)-1H-indazole

4-methyl-5-(4-nitrophenoxy)-1H-indazole (PubChem CID 22933895) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-methyl-5-(4-nitrophenoxy)-1H-indazole.

Molecular Properties

Compound Name4-methyl-5-(4-nitrophenoxy)-1H-indazole
PubChem CID22933895
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name4-methyl-5-(4-nitrophenoxy)-1H-indazole
SMILESCc1c(Oc2ccc([N+](=O)[O-])cc2)ccc2[nH]ncc12
InChIInChI=1S/C14H11N3O3/c1-9-12-8-15-16-13(12)6-7-14(9)20-11-4-2-10(3-5-11)17(18)19/h2-8H,1H3,(H,15,16)
InChIKeyKAXXVMMCWKBPAE-UHFFFAOYSA-N
XLogP3.57
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-methyl-5-(4-nitrophenoxy)-1H-indazole?
The IUPAC name of 4-methyl-5-(4-nitrophenoxy)-1H-indazole (CID 22933895) is 4-methyl-5-(4-nitrophenoxy)-1H-indazole.
What is the SMILES notation for 4-methyl-5-(4-nitrophenoxy)-1H-indazole?
The canonical SMILES for 4-methyl-5-(4-nitrophenoxy)-1H-indazole is Cc1c(Oc2ccc([N+](=O)[O-])cc2)ccc2[nH]ncc12.
What is the InChIKey of 4-methyl-5-(4-nitrophenoxy)-1H-indazole?
The InChIKey is KAXXVMMCWKBPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-9-12-8-15-16-13(12)6-7-14(9)20-11-4-2-10(3-5-11)17(18)19/h2-8H,1H3,(H,15,16).
What are the key properties of 4-methyl-5-(4-nitrophenoxy)-1H-indazole?
4-methyl-5-(4-nitrophenoxy)-1H-indazole has a molecular weight of 269.26 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(4-nitrophenoxy)-1H-indazole is sourced from PubChem (CID 22933895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).