ethyl 3-bromo-2H-indazole-5-carboximidate

C10H10BrN3O — CID 67517726

IUPACethyl 3-bromo-2H-indazole-5-carboximidate
SMILES[H]/N=C(\OCC)c1ccc2n[nH]c(Br)c2c1
InChIInChI=1S/C10H10BrN3O/c1-2-15-10(12)6-3-4-8-7(5-6)9(11)14-13-8/h3-5,12H,2H2,1H3,(H,13,14)/b12-10-
InChIKeyNUTURLPQKWZUEQ-BENRWUELSA-N
MW268.11 g/mol
LogP2.69
Rot. Bonds2

About ethyl 3-bromo-2H-indazole-5-carboximidate

ethyl 3-bromo-2H-indazole-5-carboximidate (PubChem CID 67517726) has the molecular formula C10H10BrN3O and a molecular weight of 268.11 g/mol. Its IUPAC name is ethyl 3-bromo-2H-indazole-5-carboximidate.

Molecular Properties

Compound Nameethyl 3-bromo-2H-indazole-5-carboximidate
PubChem CID67517726
Molecular FormulaC10H10BrN3O
Molecular Weight268.11 g/mol
Exact Mass267.00
IUPAC Nameethyl 3-bromo-2H-indazole-5-carboximidate
SMILES[H]/N=C(\OCC)c1ccc2n[nH]c(Br)c2c1
InChIInChI=1S/C10H10BrN3O/c1-2-15-10(12)6-3-4-8-7(5-6)9(11)14-13-8/h3-5,12H,2H2,1H3,(H,13,14)/b12-10-
InChIKeyNUTURLPQKWZUEQ-BENRWUELSA-N
XLogP2.69
TPSA61.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2H-indazole-5-carboximidate?
The IUPAC name of ethyl 3-bromo-2H-indazole-5-carboximidate (CID 67517726) is ethyl 3-bromo-2H-indazole-5-carboximidate.
What is the SMILES notation for ethyl 3-bromo-2H-indazole-5-carboximidate?
The canonical SMILES for ethyl 3-bromo-2H-indazole-5-carboximidate is [H]/N=C(\OCC)c1ccc2n[nH]c(Br)c2c1.
What is the InChIKey of ethyl 3-bromo-2H-indazole-5-carboximidate?
The InChIKey is NUTURLPQKWZUEQ-BENRWUELSA-N. The full InChI is InChI=1S/C10H10BrN3O/c1-2-15-10(12)6-3-4-8-7(5-6)9(11)14-13-8/h3-5,12H,2H2,1H3,(H,13,14)/b12-10-.
What are the key properties of ethyl 3-bromo-2H-indazole-5-carboximidate?
ethyl 3-bromo-2H-indazole-5-carboximidate has a molecular weight of 268.11 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2H-indazole-5-carboximidate is sourced from PubChem (CID 67517726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).