1-hex-5-enyl-5-nitro-2H-indazol-3-one

C13H15N3O3 — CID 10038276

IUPAC1-hex-5-enyl-5-nitro-2H-indazol-3-one
SMILESC=CCCCCn1[nH]c(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H15N3O3/c1-2-3-4-5-8-15-12-7-6-10(16(18)19)9-11(12)13(17)14-15/h2,6-7,9H,1,3-5,8H2,(H,14,17)
InChIKeySTHJSEGAFAEEFU-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.59
Rot. Bonds6

About 1-hex-5-enyl-5-nitro-2H-indazol-3-one

1-hex-5-enyl-5-nitro-2H-indazol-3-one (PubChem CID 10038276) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-hex-5-enyl-5-nitro-2H-indazol-3-one.

Molecular Properties

Compound Name1-hex-5-enyl-5-nitro-2H-indazol-3-one
PubChem CID10038276
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name1-hex-5-enyl-5-nitro-2H-indazol-3-one
SMILESC=CCCCCn1[nH]c(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H15N3O3/c1-2-3-4-5-8-15-12-7-6-10(16(18)19)9-11(12)13(17)14-15/h2,6-7,9H,1,3-5,8H2,(H,14,17)
InChIKeySTHJSEGAFAEEFU-UHFFFAOYSA-N
XLogP2.59
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-hex-5-enyl-5-nitro-2H-indazol-3-one?
The IUPAC name of 1-hex-5-enyl-5-nitro-2H-indazol-3-one (CID 10038276) is 1-hex-5-enyl-5-nitro-2H-indazol-3-one.
What is the SMILES notation for 1-hex-5-enyl-5-nitro-2H-indazol-3-one?
The canonical SMILES for 1-hex-5-enyl-5-nitro-2H-indazol-3-one is C=CCCCCn1[nH]c(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-hex-5-enyl-5-nitro-2H-indazol-3-one?
The InChIKey is STHJSEGAFAEEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-3-4-5-8-15-12-7-6-10(16(18)19)9-11(12)13(17)14-15/h2,6-7,9H,1,3-5,8H2,(H,14,17).
What are the key properties of 1-hex-5-enyl-5-nitro-2H-indazol-3-one?
1-hex-5-enyl-5-nitro-2H-indazol-3-one has a molecular weight of 261.28 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-enyl-5-nitro-2H-indazol-3-one is sourced from PubChem (CID 10038276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).