4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one

C14H15BrClNO2 — CID 65007512

IUPAC4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Cl)cc2N1CC1(CBr)CCC1
InChIInChI=1S/C14H15BrClNO2/c15-8-14(4-1-5-14)9-17-11-6-10(16)2-3-12(11)19-7-13(17)18/h2-3,6H,1,4-5,7-9H2
InChIKeyIZHRYSRVESYSSF-UHFFFAOYSA-N
MW344.64 g/mol
LogP3.63
Rot. Bonds3

About 4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one

4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one (PubChem CID 65007512) has the molecular formula C14H15BrClNO2 and a molecular weight of 344.64 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one
PubChem CID65007512
Molecular FormulaC14H15BrClNO2
Molecular Weight344.64 g/mol
Exact Mass343.00
IUPAC Name4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Cl)cc2N1CC1(CBr)CCC1
InChIInChI=1S/C14H15BrClNO2/c15-8-14(4-1-5-14)9-17-11-6-10(16)2-3-12(11)19-7-13(17)18/h2-3,6H,1,4-5,7-9H2
InChIKeyIZHRYSRVESYSSF-UHFFFAOYSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]cyclopropyl]acetonitrile
CID 65493021
6-amino-4-[[1-(aminomethyl)cyclobutyl]methyl]-1,4-benzoxazin-3-one
CID 115245618
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 171678571
6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61388107
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N'-hydroxyethanimidamide
CID 74926473
4-[(4-chlorophenyl)methyl]-6-hydroxy-1,4-benzoxazin-3-one
CID 82063378
methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 43378369
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(5-chloro-2-pyridinyl)acetamide
CID 6473257

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one (CID 65007512) is 4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one is O=C1COc2ccc(Cl)cc2N1CC1(CBr)CCC1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one?
The InChIKey is IZHRYSRVESYSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO2/c15-8-14(4-1-5-14)9-17-11-6-10(16)2-3-12(11)19-7-13(17)18/h2-3,6H,1,4-5,7-9H2.
What are the key properties of 4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one?
4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one has a molecular weight of 344.64 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclobutyl]methyl]-6-chloro-1,4-benzoxazin-3-one is sourced from PubChem (CID 65007512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).