N-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine

C14H10BrN5O — CID 146669430

IUPACN-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine
SMILESBrc1cc(NCc2cccc3nonc23)c2cn[nH]c2c1
InChIInChI=1S/C14H10BrN5O/c15-9-4-12(10-7-17-18-13(10)5-9)16-6-8-2-1-3-11-14(8)20-21-19-11/h1-5,7,16H,6H2,(H,17,18)
InChIKeyPEQNQOXHKPQOQM-UHFFFAOYSA-N
MW344.17 g/mol
LogP3.47
Rot. Bonds3

About N-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine

N-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine (PubChem CID 146669430) has the molecular formula C14H10BrN5O and a molecular weight of 344.17 g/mol. Its IUPAC name is N-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine.

Molecular Properties

Compound NameN-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine
PubChem CID146669430
Molecular FormulaC14H10BrN5O
Molecular Weight344.17 g/mol
Exact Mass343.01
IUPAC NameN-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine
SMILESBrc1cc(NCc2cccc3nonc23)c2cn[nH]c2c1
InChIInChI=1S/C14H10BrN5O/c15-9-4-12(10-7-17-18-13(10)5-9)16-6-8-2-1-3-11-14(8)20-21-19-11/h1-5,7,16H,6H2,(H,17,18)
InChIKeyPEQNQOXHKPQOQM-UHFFFAOYSA-N
XLogP3.47
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine?
The IUPAC name of N-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine (CID 146669430) is N-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine.
What is the SMILES notation for N-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine?
The canonical SMILES for N-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine is Brc1cc(NCc2cccc3nonc23)c2cn[nH]c2c1.
What is the InChIKey of N-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine?
The InChIKey is PEQNQOXHKPQOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5O/c15-9-4-12(10-7-17-18-13(10)5-9)16-6-8-2-1-3-11-14(8)20-21-19-11/h1-5,7,16H,6H2,(H,17,18).
What are the key properties of N-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine?
N-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine has a molecular weight of 344.17 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoxadiazol-4-ylmethyl)-6-bromo-1H-indazol-4-amine is sourced from PubChem (CID 146669430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).