9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one

C13H9IN2O — CID 135838229

IUPAC9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one
SMILESCc1nc2ccc3ccc(I)cc3c2c(=O)[nH]1
InChIInChI=1S/C13H9IN2O/c1-7-15-11-5-3-8-2-4-9(14)6-10(8)12(11)13(17)16-7/h2-6H,1H3,(H,15,16,17)
InChIKeyWTEBMUFFEUNBER-UHFFFAOYSA-N
MW336.13 g/mol
LogP2.99
Rot. Bonds

About 9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one

9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one (PubChem CID 135838229) has the molecular formula C13H9IN2O and a molecular weight of 336.13 g/mol. Its IUPAC name is 9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one
PubChem CID135838229
Molecular FormulaC13H9IN2O
Molecular Weight336.13 g/mol
Exact Mass335.98
IUPAC Name9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one
SMILESCc1nc2ccc3ccc(I)cc3c2c(=O)[nH]1
InChIInChI=1S/C13H9IN2O/c1-7-15-11-5-3-8-2-4-9(14)6-10(8)12(11)13(17)16-7/h2-6H,1H3,(H,15,16,17)
InChIKeyWTEBMUFFEUNBER-UHFFFAOYSA-N
XLogP2.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one (CID 135838229) is 9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one is Cc1nc2ccc3ccc(I)cc3c2c(=O)[nH]1.
What is the InChIKey of 9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one?
The InChIKey is WTEBMUFFEUNBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IN2O/c1-7-15-11-5-3-8-2-4-9(14)6-10(8)12(11)13(17)16-7/h2-6H,1H3,(H,15,16,17).
What are the key properties of 9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one?
9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one has a molecular weight of 336.13 g/mol, XLogP of 2.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-3-methyl-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).