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

C11H13N3O2 — CID 10727591

IUPACN-butyl-2,1,3-benzoxadiazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2nonc2c1
InChIInChI=1S/C11H13N3O2/c1-2-3-6-12-11(15)8-4-5-9-10(7-8)14-16-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,15)
InChIKeyCQZPMPAHAOEURE-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.75
Rot. Bonds4

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

N-butyl-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 10727591) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is N-butyl-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID10727591
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC NameN-butyl-2,1,3-benzoxadiazole-5-carboxamide
SMILESCCCCNC(=O)c1ccc2nonc2c1
InChIInChI=1S/C11H13N3O2/c1-2-3-6-12-11(15)8-4-5-9-10(7-8)14-16-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,15)
InChIKeyCQZPMPAHAOEURE-UHFFFAOYSA-N
XLogP1.75
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.75
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-butyl-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-butyl-2,1,3-benzoxadiazole-5-carboxamide (CID 10727591) is N-butyl-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-butyl-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-butyl-2,1,3-benzoxadiazole-5-carboxamide is CCCCNC(=O)c1ccc2nonc2c1.
What is the InChIKey of N-butyl-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is CQZPMPAHAOEURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-2-3-6-12-11(15)8-4-5-9-10(7-8)14-16-13-9/h4-5,7H,2-3,6H2,1H3,(H,12,15).
What are the key properties of N-butyl-2,1,3-benzoxadiazole-5-carboxamide?
N-butyl-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 219.24 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 10727591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).