6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one

C14H16BrNO2 — CID 107002724

IUPAC6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)CC1C(Br)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H16BrNO2/c1-14(2)6-9(14)13(15)8-3-4-11-10(5-8)16-12(17)7-18-11/h3-5,9,13H,6-7H2,1-2H3,(H,16,17)
InChIKeyRPDATTGOWBSOEG-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.50
Rot. Bonds2

About 6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one

6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 107002724) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is 6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID107002724
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one
SMILESCC1(C)CC1C(Br)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H16BrNO2/c1-14(2)6-9(14)13(15)8-3-4-11-10(5-8)16-12(17)7-18-11/h3-5,9,13H,6-7H2,1-2H3,(H,16,17)
InChIKeyRPDATTGOWBSOEG-UHFFFAOYSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[bromo-(3-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61098369
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 116954205
6-[cyclopropyl(ethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43492904
6-[1-[(3,3-dimethylcyclopentyl)amino]ethyl]-4H-1,4-benzoxazin-3-one
CID 104530994
6-[bromo-(2,6-dichlorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61097571
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one (CID 107002724) is 6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one is CC1(C)CC1C(Br)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RPDATTGOWBSOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2/c1-14(2)6-9(14)13(15)8-3-4-11-10(5-8)16-12(17)7-18-11/h3-5,9,13H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one?
6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 310.19 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(2,2-dimethylcyclopropyl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 107002724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).