7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one

C12H12BrClN2O — CID 146650960

IUPAC7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one
SMILESCN1c2cc(Br)cc(Cl)c2C(=O)NC12CCC2
InChIInChI=1S/C12H12BrClN2O/c1-16-9-6-7(13)5-8(14)10(9)11(17)15-12(16)3-2-4-12/h5-6H,2-4H2,1H3,(H,15,17)
InChIKeyHJWDTOQONCRQPG-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.16
Rot. Bonds

About 7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one

7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one (PubChem CID 146650960) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one.

Molecular Properties

Compound Name7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one
PubChem CID146650960
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one
SMILESCN1c2cc(Br)cc(Cl)c2C(=O)NC12CCC2
InChIInChI=1S/C12H12BrClN2O/c1-16-9-6-7(13)5-8(14)10(9)11(17)15-12(16)3-2-4-12/h5-6H,2-4H2,1H3,(H,15,17)
InChIKeyHJWDTOQONCRQPG-UHFFFAOYSA-N
XLogP3.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one?
The IUPAC name of 7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one (CID 146650960) is 7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one.
What is the SMILES notation for 7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one?
The canonical SMILES for 7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one is CN1c2cc(Br)cc(Cl)c2C(=O)NC12CCC2.
What is the InChIKey of 7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one?
The InChIKey is HJWDTOQONCRQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c1-16-9-6-7(13)5-8(14)10(9)11(17)15-12(16)3-2-4-12/h5-6H,2-4H2,1H3,(H,15,17).
What are the key properties of 7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one?
7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one has a molecular weight of 315.60 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-chloro-1-methylspiro[3H-quinazoline-2,1'-cyclobutane]-4-one is sourced from PubChem (CID 146650960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).