2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol

C16H15N3O4 — CID 127028227

IUPAC2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol
SMILESO=[N+]([O-])c1ccc2nn(Cc3ccccc3)c(OCCO)c2c1
InChIInChI=1S/C16H15N3O4/c20-8-9-23-16-14-10-13(19(21)22)6-7-15(14)17-18(16)11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2
InChIKeyBZDTZJNYCSLRPR-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.36
Rot. Bonds6

About 2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol

2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol (PubChem CID 127028227) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol.

Molecular Properties

Compound Name2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol
PubChem CID127028227
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol
SMILESO=[N+]([O-])c1ccc2nn(Cc3ccccc3)c(OCCO)c2c1
InChIInChI=1S/C16H15N3O4/c20-8-9-23-16-14-10-13(19(21)22)6-7-15(14)17-18(16)11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2
InChIKeyBZDTZJNYCSLRPR-UHFFFAOYSA-N
XLogP2.36
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Benzydamine
CID 12555
Benzydamine Hydrochloride
CID 65464
Bendazac
CID 2313
Acetic acid, 2-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]-, sodium salt (1:1)
CID 23662369
1-Benzyl-3-benzyloxy-5-nitro-indazole
CID 386338
3,4-dihydro-2H-[1,3]oxazino[3,2-b]indazole
CID 13664293
1-Benzyl-3-(naphthalen-2-ylmethoxy)-5-nitroindazole
CID 51357044
5-Nitro-3-pentoxy-1-pentylindazole
CID 51357316
1-Methyl-3-(naphthalen-1-ylmethoxy)-5-nitroindazole
CID 51357318
3-(Naphthalen-1-ylmethoxy)-5-nitro-1-(2-pyrrolidin-1-ylethyl)indazole
CID 51357595
3-[(4-Methoxyphenyl)methoxy]-5-nitro-1-pentylindazole
CID 51357600
3-(Naphthalen-2-ylmethoxy)-5-nitro-1-propylindazole
CID 51357867

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol?
The IUPAC name of 2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol (CID 127028227) is 2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol.
What is the SMILES notation for 2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol?
The canonical SMILES for 2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol is O=[N+]([O-])c1ccc2nn(Cc3ccccc3)c(OCCO)c2c1.
What is the InChIKey of 2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol?
The InChIKey is BZDTZJNYCSLRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c20-8-9-23-16-14-10-13(19(21)22)6-7-15(14)17-18(16)11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2.
What are the key properties of 2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol?
2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol has a molecular weight of 313.31 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-5-nitroindazol-3-yl)oxyethanol is sourced from PubChem (CID 127028227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).