4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one

C11H13N5O2 — CID 63595617

IUPAC4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ccc(N)c2nonc12
InChIInChI=1S/C11H13N5O2/c1-6-11(17)13-4-5-16(6)8-3-2-7(12)9-10(8)15-18-14-9/h2-3,6H,4-5,12H2,1H3,(H,13,17)
InChIKeyUOHCPINXEHXDSU-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.13
Rot. Bonds1

About 4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one

4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one (PubChem CID 63595617) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one
PubChem CID63595617
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1c1ccc(N)c2nonc12
InChIInChI=1S/C11H13N5O2/c1-6-11(17)13-4-5-16(6)8-3-2-7(12)9-10(8)15-18-14-9/h2-3,6H,4-5,12H2,1H3,(H,13,17)
InChIKeyUOHCPINXEHXDSU-UHFFFAOYSA-N
XLogP0.13
TPSA97.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

4-(4-Methyl-1-piperazinyl)-7-nitro-2,1,3-benzoxadiazole 3-oxide
CID 42640
7-(Morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine
CID 1095027
7-Piperidin-1-yl-2,1,3-benzoxadiazol-4-amine
CID 1095028
Ethyl 4-{6-[(2-hydroxyethyl)amino]-7-nitro-2,1,3-benzoxadiazol-4-yl}piperazine-1-carboxylate
CID 5206473
5-(Butylamino)-4-nitro-2,1,3-benzothiadiazole
CID 3476606
4-Benzofurazanamine, 7-nitro-N-propyl-
CID 606440
4-Nitro-7-piperazino-2,1,3-benzoxadiazole
CID 10586684
[1,2,5]oxadiazolo[3,4-G]quinoxaline-6,7(5H,8H)-dione 1-oxide
CID 135453303
N5,N5-diethylbenzo[c][1,2,5]oxadiazole-4,5-diamine
CID 666403
N-{4-[(4-Nitro-2,1,3-benzoxadiazol-5-YL)amino]phenyl}acetamide
CID 3153584
2-Benzotriazol-1-yl-N-(3-nitro-phenyl)-propionamide
CID 3165683
N-(4-{[7-(dimethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}phenyl)acetamide
CID 3318260

Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one?
The IUPAC name of 4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one (CID 63595617) is 4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one.
What is the SMILES notation for 4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one?
The canonical SMILES for 4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one is CC1C(=O)NCCN1c1ccc(N)c2nonc12.
What is the InChIKey of 4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one?
The InChIKey is UOHCPINXEHXDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-6-11(17)13-4-5-16(6)8-3-2-7(12)9-10(8)15-18-14-9/h2-3,6H,4-5,12H2,1H3,(H,13,17).
What are the key properties of 4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one?
4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one has a molecular weight of 247.26 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-amino-2,1,3-benzoxadiazol-4-yl)-3-methylpiperazin-2-one is sourced from PubChem (CID 63595617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).