1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol

C13H16IN3O3 — CID 163574027

IUPAC1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol
SMILESCCCCCC(O)n1nc(I)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H16IN3O3/c1-2-3-4-5-12(18)16-11-8-9(17(19)20)6-7-10(11)13(14)15-16/h6-8,12,18H,2-5H2,1H3
InChIKeyGBVUSOHXLMMPAD-UHFFFAOYSA-N
MW389.19 g/mol
LogP3.62
Rot. Bonds6

About 1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol

1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol (PubChem CID 163574027) has the molecular formula C13H16IN3O3 and a molecular weight of 389.19 g/mol. Its IUPAC name is 1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol.

Molecular Properties

Compound Name1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol
PubChem CID163574027
Molecular FormulaC13H16IN3O3
Molecular Weight389.19 g/mol
Exact Mass389.02
IUPAC Name1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol
SMILESCCCCCC(O)n1nc(I)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H16IN3O3/c1-2-3-4-5-12(18)16-11-8-9(17(19)20)6-7-10(11)13(14)15-16/h6-8,12,18H,2-5H2,1H3
InChIKeyGBVUSOHXLMMPAD-UHFFFAOYSA-N
XLogP3.62
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hexoxy-7-nitro-3-octoxy-1-octylquinolin-2-one
CID 23300429
3-iodo-1-(3-methylphenyl)-6-nitroindazole
CID 155713780
4-methoxy-1-methyl-7-nitro-3-octoxyquinolin-2-one
CID 23300561
ethane;1-(1-ethoxypropyl)-3-methyl-6-nitroindazole
CID 143224205
3-iodo-6-nitro-9-tetradecylcarbazole
CID 71348476
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
N-[(6-nitrobenzimidazol-1-yl)methyl]-N-octyloctan-1-amine
CID 134294693
4-nitro-2-octan-3-ylbenzoic acid
CID 154956712
3-iodo-5-nitroindazole-1-carboxylic acid
CID 68674037
[2-[[(2R)-heptan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 8844106
6-nitro-3-pentadecylquinazolin-4-one
CID 86008339
3-iodo-6-nitro-1-(oxan-2-yl)indazole
CID 23577850

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol?
The IUPAC name of 1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol (CID 163574027) is 1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol.
What is the SMILES notation for 1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol?
The canonical SMILES for 1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol is CCCCCC(O)n1nc(I)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol?
The InChIKey is GBVUSOHXLMMPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3O3/c1-2-3-4-5-12(18)16-11-8-9(17(19)20)6-7-10(11)13(14)15-16/h6-8,12,18H,2-5H2,1H3.
What are the key properties of 1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol?
1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol has a molecular weight of 389.19 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-6-nitroindazol-1-yl)hexan-1-ol is sourced from PubChem (CID 163574027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).