3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole

C11H12IN3O4 — CID 22147941

IUPAC3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole
SMILESCOCCOCn1nc(I)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H12IN3O4/c1-18-4-5-19-7-14-10-3-2-8(15(16)17)6-9(10)11(12)13-14/h2-3,6H,4-5,7H2,1H3
InChIKeyQSRDZKVATDGRAO-UHFFFAOYSA-N
MW377.14 g/mol
LogP2.17
Rot. Bonds6

About 3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole

3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole (PubChem CID 22147941) has the molecular formula C11H12IN3O4 and a molecular weight of 377.14 g/mol. Its IUPAC name is 3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole.

Molecular Properties

Compound Name3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole
PubChem CID22147941
Molecular FormulaC11H12IN3O4
Molecular Weight377.14 g/mol
Exact Mass376.99
IUPAC Name3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole
SMILESCOCCOCn1nc(I)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H12IN3O4/c1-18-4-5-19-7-14-10-3-2-8(15(16)17)6-9(10)11(12)13-14/h2-3,6H,4-5,7H2,1H3
InChIKeyQSRDZKVATDGRAO-UHFFFAOYSA-N
XLogP2.17
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.14
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole
CID 22479987
trimethyl-[2-[(5-nitro-3-pyridin-4-ylindazol-1-yl)methoxy]ethyl]silane
CID 68672964
3-iodo-5-nitroindazole-1-carboxylic acid
CID 68674037
trimethyl-[2-[[5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl]silane
CID 147395675
2-[[3-(1-ethoxyethenyl)-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane
CID 155574757
trimethyl-[2-[[5-nitro-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl]silane
CID 168728003
2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
CID 160667224
1-(3-ethoxypropyl)-3-methyl-5-nitroindazole
CID 71916330
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105
9-methoxy-3,6-dinitrocarbazole
CID 155908521
2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine
CID 46228355
2-methoxyethanol;3-[6-(2-methoxyethoxy)-3-pyridinyl]-1-methyl-5-nitroindazole;5-(1-methyl-5-nitroindazol-3-yl)-1H-pyridin-2-one
CID 161004671

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole?
The IUPAC name of 3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole (CID 22147941) is 3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole.
What is the SMILES notation for 3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole?
The canonical SMILES for 3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole is COCCOCn1nc(I)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole?
The InChIKey is QSRDZKVATDGRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3O4/c1-18-4-5-19-7-14-10-3-2-8(15(16)17)6-9(10)11(12)13-14/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole?
3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole has a molecular weight of 377.14 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole is sourced from PubChem (CID 22147941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).