6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione

C12H9N3O2 — CID 15642148

IUPAC6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione
SMILESNc1cccc2cc3c(=O)[nH][nH]c(=O)c3cc12
InChIInChI=1S/C12H9N3O2/c13-10-3-1-2-6-4-8-9(5-7(6)10)12(17)15-14-11(8)16/h1-5H,13H2,(H,14,16)(H,15,17)
InChIKeyQCRULUFDWHKDET-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.95
Rot. Bonds

About 6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione

6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione (PubChem CID 15642148) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione.

Molecular Properties

Compound Name6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione
PubChem CID15642148
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione
SMILESNc1cccc2cc3c(=O)[nH][nH]c(=O)c3cc12
InChIInChI=1S/C12H9N3O2/c13-10-3-1-2-6-4-8-9(5-7(6)10)12(17)15-14-11(8)16/h1-5H,13H2,(H,14,16)(H,15,17)
InChIKeyQCRULUFDWHKDET-UHFFFAOYSA-N
XLogP0.95
TPSA91.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione?
The IUPAC name of 6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione (CID 15642148) is 6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione.
What is the SMILES notation for 6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione?
The canonical SMILES for 6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione is Nc1cccc2cc3c(=O)[nH][nH]c(=O)c3cc12.
What is the InChIKey of 6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione?
The InChIKey is QCRULUFDWHKDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c13-10-3-1-2-6-4-8-9(5-7(6)10)12(17)15-14-11(8)16/h1-5H,13H2,(H,14,16)(H,15,17).
What are the key properties of 6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione?
6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione has a molecular weight of 227.22 g/mol, XLogP of 0.95, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2,3-dihydrobenzo[g]phthalazine-1,4-dione is sourced from PubChem (CID 15642148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).