N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide

C12H16N4O3 — CID 10825496

IUPACN-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C12H16N4O3/c1-15(2)7-3-6-13-12(17)9-4-5-10-11(8-9)16(18)19-14-10/h4-5,8H,3,6-7H2,1-2H3,(H,13,17)
InChIKeyKLOCRAALKGEITN-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.14
Rot. Bonds5

About N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide

N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide (PubChem CID 10825496) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide
PubChem CID10825496
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC NameN-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide
SMILESCN(C)CCCNC(=O)c1ccc2no[n+]([O-])c2c1
InChIInChI=1S/C12H16N4O3/c1-15(2)7-3-6-13-12(17)9-4-5-10-11(8-9)16(18)19-14-10/h4-5,8H,3,6-7H2,1-2H3,(H,13,17)
InChIKeyKLOCRAALKGEITN-UHFFFAOYSA-N
XLogP0.14
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide (CID 10825496) is N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide is CN(C)CCCNC(=O)c1ccc2no[n+]([O-])c2c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide?
The InChIKey is KLOCRAALKGEITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-15(2)7-3-6-13-12(17)9-4-5-10-11(8-9)16(18)19-14-10/h4-5,8H,3,6-7H2,1-2H3,(H,13,17).
What are the key properties of N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide?
N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide has a molecular weight of 264.28 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-oxido-2,1,3-benzoxadiazol-3-ium-5-carboxamide is sourced from PubChem (CID 10825496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).