2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one

C18H13N3O3 — CID 71540908

IUPAC2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2[nH]n1Cc1ccc2ccccc2c1
InChIInChI=1S/C18H13N3O3/c22-18-16-10-15(21(23)24)7-8-17(16)19-20(18)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10,19H,11H2
InChIKeyXPYPDHAYJFVNBT-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.44
Rot. Bonds3

About 2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one

2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one (PubChem CID 71540908) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one.

Molecular Properties

Compound Name2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one
PubChem CID71540908
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one
SMILESO=c1c2cc([N+](=O)[O-])ccc2[nH]n1Cc1ccc2ccccc2c1
InChIInChI=1S/C18H13N3O3/c22-18-16-10-15(21(23)24)7-8-17(16)19-20(18)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10,19H,11H2
InChIKeyXPYPDHAYJFVNBT-UHFFFAOYSA-N
XLogP3.44
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'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-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one?
The IUPAC name of 2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one (CID 71540908) is 2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one.
What is the SMILES notation for 2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one?
The canonical SMILES for 2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one is O=c1c2cc([N+](=O)[O-])ccc2[nH]n1Cc1ccc2ccccc2c1.
What is the InChIKey of 2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one?
The InChIKey is XPYPDHAYJFVNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c22-18-16-10-15(21(23)24)7-8-17(16)19-20(18)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10,19H,11H2.
What are the key properties of 2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one?
2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one has a molecular weight of 319.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylmethyl)-5-nitro-1H-indazol-3-one is sourced from PubChem (CID 71540908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).