1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one

C13H16ClN3O3 — CID 10447369

IUPAC1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one
SMILESO=c1[nH]n(CCCCCCCl)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H16ClN3O3/c14-7-3-1-2-4-8-16-12-6-5-10(17(19)20)9-11(12)13(18)15-16/h5-6,9H,1-4,7-8H2,(H,15,18)
InChIKeyZKHNKLPWKCWXLP-UHFFFAOYSA-N
MW297.74 g/mol
LogP3.04
Rot. Bonds7

About 1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one

1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one (PubChem CID 10447369) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one.

Molecular Properties

Compound Name1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one
PubChem CID10447369
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one
SMILESO=c1[nH]n(CCCCCCCl)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C13H16ClN3O3/c14-7-3-1-2-4-8-16-12-6-5-10(17(19)20)9-11(12)13(18)15-16/h5-6,9H,1-4,7-8H2,(H,15,18)
InChIKeyZKHNKLPWKCWXLP-UHFFFAOYSA-N
XLogP3.04
TPSA80.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(6-chlorohexyl)-5-nitro-2H-indazol-3-one?
The IUPAC name of 1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one (CID 10447369) is 1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one.
What is the SMILES notation for 1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one?
The canonical SMILES for 1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one is O=c1[nH]n(CCCCCCCl)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one?
The InChIKey is ZKHNKLPWKCWXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-7-3-1-2-4-8-16-12-6-5-10(17(19)20)9-11(12)13(18)15-16/h5-6,9H,1-4,7-8H2,(H,15,18).
What are the key properties of 1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one?
1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one has a molecular weight of 297.74 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexyl)-5-nitro-2H-indazol-3-one is sourced from PubChem (CID 10447369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).