ethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one

C12H15IN2O — CID 136653935

IUPACethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one
SMILESCC.Cc1nc2c(I)c(C)ccc2c(=O)[nH]1
InChIInChI=1S/C10H9IN2O.C2H6/c1-5-3-4-7-9(8(5)11)12-6(2)13-10(7)14;1-2/h3-4H,1-2H3,(H,12,13,14);1-2H3
InChIKeySTQTXCIVOVRWJN-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.17
Rot. Bonds

About ethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one

ethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one (PubChem CID 136653935) has the molecular formula C12H15IN2O and a molecular weight of 330.17 g/mol. Its IUPAC name is ethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one.

Molecular Properties

Compound Nameethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one
PubChem CID136653935
Molecular FormulaC12H15IN2O
Molecular Weight330.17 g/mol
Exact Mass330.02
IUPAC Nameethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one
SMILESCC.Cc1nc2c(I)c(C)ccc2c(=O)[nH]1
InChIInChI=1S/C10H9IN2O.C2H6/c1-5-3-4-7-9(8(5)11)12-6(2)13-10(7)14;1-2/h3-4H,1-2H3,(H,12,13,14);1-2H3
InChIKeySTQTXCIVOVRWJN-UHFFFAOYSA-N
XLogP3.17
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one?
The IUPAC name of ethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one (CID 136653935) is ethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one.
What is the SMILES notation for ethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one?
The canonical SMILES for ethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one is CC.Cc1nc2c(I)c(C)ccc2c(=O)[nH]1.
What is the InChIKey of ethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one?
The InChIKey is STQTXCIVOVRWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2O.C2H6/c1-5-3-4-7-9(8(5)11)12-6(2)13-10(7)14;1-2/h3-4H,1-2H3,(H,12,13,14);1-2H3.
What are the key properties of ethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one?
ethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one has a molecular weight of 330.17 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-iodo-2,7-dimethyl-3H-quinazolin-4-one is sourced from PubChem (CID 136653935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).