7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol

C10H14N4O3 — CID 4108469

IUPAC7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESCC1C2(O)C(=[N+]([O-])C1(C)N)CCc1nonc12
InChIInChI=1S/C10H14N4O3/c1-5-9(2,11)14(16)7-4-3-6-8(10(5,7)15)13-17-12-6/h5,15H,3-4,11H2,1-2H3
InChIKeyPBFJDITWSHJBSY-UHFFFAOYSA-N
MW238.25 g/mol
LogP-0.52
Rot. Bonds

About 7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol

7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (PubChem CID 4108469) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol.

Molecular Properties

Compound Name7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
PubChem CID4108469
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol
SMILESCC1C2(O)C(=[N+]([O-])C1(C)N)CCc1nonc12
InChIInChI=1S/C10H14N4O3/c1-5-9(2,11)14(16)7-4-3-6-8(10(5,7)15)13-17-12-6/h5,15H,3-4,11H2,1-2H3
InChIKeyPBFJDITWSHJBSY-UHFFFAOYSA-N
XLogP-0.52
TPSA111.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The IUPAC name of 7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol (CID 4108469) is 7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol.
What is the SMILES notation for 7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The canonical SMILES for 7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol is CC1C2(O)C(=[N+]([O-])C1(C)N)CCc1nonc12.
What is the InChIKey of 7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
The InChIKey is PBFJDITWSHJBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c1-5-9(2,11)14(16)7-4-3-6-8(10(5,7)15)13-17-12-6/h5,15H,3-4,11H2,1-2H3.
What are the key properties of 7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol?
7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol has a molecular weight of 238.25 g/mol, XLogP of -0.52, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-7,8-dimethyl-6-oxido-5,8-dihydro-4H-pyrrolo[2,3-g][2,1,3]benzoxadiazol-6-ium-8a-ol is sourced from PubChem (CID 4108469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).