2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one

C16H17ClN2O — CID 163183586

IUPAC2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCC1(C)Cc2ccccc2-c2nc(CCl)[nH]c(=O)c21
InChIInChI=1S/C16H17ClN2O/c1-3-16(2)8-10-6-4-5-7-11(10)14-13(16)15(20)19-12(9-17)18-14/h4-7H,3,8-9H2,1-2H3,(H,18,19,20)
InChIKeyULDPHTGGMHOLII-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.40
Rot. Bonds2

About 2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one

2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 163183586) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID163183586
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCCC1(C)Cc2ccccc2-c2nc(CCl)[nH]c(=O)c21
InChIInChI=1S/C16H17ClN2O/c1-3-16(2)8-10-6-4-5-7-11(10)14-13(16)15(20)19-12(9-17)18-14/h4-7H,3,8-9H2,1-2H3,(H,18,19,20)
InChIKeyULDPHTGGMHOLII-UHFFFAOYSA-N
XLogP3.40
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of 2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one (CID 163183586) is 2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one is CCC1(C)Cc2ccccc2-c2nc(CCl)[nH]c(=O)c21.
What is the InChIKey of 2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is ULDPHTGGMHOLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-3-16(2)8-10-6-4-5-7-11(10)14-13(16)15(20)19-12(9-17)18-14/h4-7H,3,8-9H2,1-2H3,(H,18,19,20).
What are the key properties of 2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one?
2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 288.78 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-ethyl-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 163183586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).