7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one

C13H11IN2O — CID 135838246

IUPAC7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESCc1nc2c(c(=O)[nH]1)-c1cccc(I)c1CC2
InChIInChI=1S/C13H11IN2O/c1-7-15-11-6-5-8-9(3-2-4-10(8)14)12(11)13(17)16-7/h2-4H,5-6H2,1H3,(H,15,16,17)
InChIKeyUMGOZJYVLSYDDY-UHFFFAOYSA-N
MW338.15 g/mol
LogP2.45
Rot. Bonds

About 7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one

7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one (PubChem CID 135838246) has the molecular formula C13H11IN2O and a molecular weight of 338.15 g/mol. Its IUPAC name is 7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one.

Molecular Properties

Compound Name7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one
PubChem CID135838246
Molecular FormulaC13H11IN2O
Molecular Weight338.15 g/mol
Exact Mass337.99
IUPAC Name7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one
SMILESCc1nc2c(c(=O)[nH]1)-c1cccc(I)c1CC2
InChIInChI=1S/C13H11IN2O/c1-7-15-11-6-5-8-9(3-2-4-10(8)14)12(11)13(17)16-7/h2-4H,5-6H2,1H3,(H,15,16,17)
InChIKeyUMGOZJYVLSYDDY-UHFFFAOYSA-N
XLogP2.45
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-5,6-dihydrobenzo[f]quinazolin-1(2H)-one
CID 135838221
2-[(Dimethylamino)methyl]-5,5-diethyl-5,6-dihydrobenzo[h]quinazolin-4-ol
CID 135400164
2-Chloromethyl-5,5-diethyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
CID 135516038
3-amino-9-iodo-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838199
3-amino-9-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135838238
2,3,6-trimethyl-5-phenylpyrimidin-4(3H)-one
CID 776568
2,6-Dimethyl-5-phenyl-3H-pyrimidin-4-one
CID 135407240
6-Methyl-5-phenyl-2-((E)-styryl)-3H-pyrimidin-4-one
CID 135517050
6-methyl-2-(3-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)propyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135960847
2,5,5-Triethyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
CID 135516037
2-Diethylaminomethyl-5,5-diethyl-5,6-dihydro-3H-benzo[h]quinazolin-4-one
CID 135516039
9-chloro-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one
CID 135813745

Frequently Asked Questions

What is the IUPAC name of 7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The IUPAC name of 7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one (CID 135838246) is 7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one.
What is the SMILES notation for 7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The canonical SMILES for 7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one is Cc1nc2c(c(=O)[nH]1)-c1cccc(I)c1CC2.
What is the InChIKey of 7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
The InChIKey is UMGOZJYVLSYDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O/c1-7-15-11-6-5-8-9(3-2-4-10(8)14)12(11)13(17)16-7/h2-4H,5-6H2,1H3,(H,15,16,17).
What are the key properties of 7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one?
7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one has a molecular weight of 338.15 g/mol, XLogP of 2.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-3-methyl-5,6-dihydro-2H-benzo[f]quinazolin-1-one is sourced from PubChem (CID 135838246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).