N-hexyl-2,1,3-benzoxadiazole-5-carboxamide

C13H17N3O2 — CID 10681940

IUPACN-hexyl-2,1,3-benzoxadiazole-5-carboxamide
SMILESCCCCCCNC(=O)c1ccc2nonc2c1
InChIInChI=1S/C13H17N3O2/c1-2-3-4-5-8-14-13(17)10-6-7-11-12(9-10)16-18-15-11/h6-7,9H,2-5,8H2,1H3,(H,14,17)
InChIKeyQUEVYSAAZUBTLW-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.53
Rot. Bonds6

About N-hexyl-2,1,3-benzoxadiazole-5-carboxamide

N-hexyl-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 10681940) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is N-hexyl-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-hexyl-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID10681940
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC NameN-hexyl-2,1,3-benzoxadiazole-5-carboxamide
SMILESCCCCCCNC(=O)c1ccc2nonc2c1
InChIInChI=1S/C13H17N3O2/c1-2-3-4-5-8-14-13(17)10-6-7-11-12(9-10)16-18-15-11/h6-7,9H,2-5,8H2,1H3,(H,14,17)
InChIKeyQUEVYSAAZUBTLW-UHFFFAOYSA-N
XLogP2.53
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hexyl-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-hexyl-2,1,3-benzoxadiazole-5-carboxamide (CID 10681940) is N-hexyl-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-hexyl-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-hexyl-2,1,3-benzoxadiazole-5-carboxamide is CCCCCCNC(=O)c1ccc2nonc2c1.
What is the InChIKey of N-hexyl-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is QUEVYSAAZUBTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-3-4-5-8-14-13(17)10-6-7-11-12(9-10)16-18-15-11/h6-7,9H,2-5,8H2,1H3,(H,14,17).
What are the key properties of N-hexyl-2,1,3-benzoxadiazole-5-carboxamide?
N-hexyl-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 10681940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).