benzo[f]phthalazine

C12H8N2 — CID 601985

IUPACbenzo[f]phthalazine
SMILESc1ccc2c(c1)ccc1cnncc12
InChIInChI=1S/C12H8N2/c1-2-4-11-9(3-1)5-6-10-7-13-14-8-12(10)11/h1-8H
InChIKeyCYZQUDGGSNLUBU-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.78
Rot. Bonds

About benzo[f]phthalazine

benzo[f]phthalazine (PubChem CID 601985) has the molecular formula C12H8N2 and a molecular weight of 180.21 g/mol. Its IUPAC name is benzo[f]phthalazine.

Molecular Properties

Compound Namebenzo[f]phthalazine
PubChem CID601985
Molecular FormulaC12H8N2
Molecular Weight180.21 g/mol
Exact Mass180.07
IUPAC Namebenzo[f]phthalazine
SMILESc1ccc2c(c1)ccc1cnncc12
InChIInChI=1S/C12H8N2/c1-2-4-11-9(3-1)5-6-10-7-13-14-8-12(10)11/h1-8H
InChIKeyCYZQUDGGSNLUBU-UHFFFAOYSA-N
XLogP2.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[f]phthalazine?
The IUPAC name of benzo[f]phthalazine (CID 601985) is benzo[f]phthalazine.
What is the SMILES notation for benzo[f]phthalazine?
The canonical SMILES for benzo[f]phthalazine is c1ccc2c(c1)ccc1cnncc12.
What is the InChIKey of benzo[f]phthalazine?
The InChIKey is CYZQUDGGSNLUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2/c1-2-4-11-9(3-1)5-6-10-7-13-14-8-12(10)11/h1-8H.
What are the key properties of benzo[f]phthalazine?
benzo[f]phthalazine has a molecular weight of 180.21 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[f]phthalazine is sourced from PubChem (CID 601985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).