(4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol

C9H12N4O4 — CID 7007139

IUPAC(4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol
SMILESCC(=C[C@]1(O)C(NO)=CCc2nonc21)NO
InChIInChI=1S/C9H12N4O4/c1-5(10-15)4-9(14)7(11-16)3-2-6-8(9)13-17-12-6/h3-4,10-11,14-16H,2H2,1H3/t9-/m0/s1
InChIKeyIMGVPHURKUZBAO-VIFPVBQESA-N
MW240.22 g/mol
LogP-0.44
Rot. Bonds3

About (4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol

(4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol (PubChem CID 7007139) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is (4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol.

Molecular Properties

Compound Name(4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol
PubChem CID7007139
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name(4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol
SMILESCC(=C[C@]1(O)C(NO)=CCc2nonc21)NO
InChIInChI=1S/C9H12N4O4/c1-5(10-15)4-9(14)7(11-16)3-2-6-8(9)13-17-12-6/h3-4,10-11,14-16H,2H2,1H3/t9-/m0/s1
InChIKeyIMGVPHURKUZBAO-VIFPVBQESA-N
XLogP-0.44
TPSA123.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol 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 (4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol?
The IUPAC name of (4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol (CID 7007139) is (4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol.
What is the SMILES notation for (4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol?
The canonical SMILES for (4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol is CC(=C[C@]1(O)C(NO)=CCc2nonc21)NO.
What is the InChIKey of (4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol?
The InChIKey is IMGVPHURKUZBAO-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12N4O4/c1-5(10-15)4-9(14)7(11-16)3-2-6-8(9)13-17-12-6/h3-4,10-11,14-16H,2H2,1H3/t9-/m0/s1.
What are the key properties of (4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol?
(4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol has a molecular weight of 240.22 g/mol, XLogP of -0.44, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(hydroxyamino)-4-[2-(hydroxyamino)prop-1-enyl]-7H-2,1,3-benzoxadiazol-4-ol is sourced from PubChem (CID 7007139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).