azane;2-bromo-1-(4-methoxyphenyl)ethanone

C9H12BrNO2 — CID 118975954

IUPACazane;2-bromo-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CBr)cc1.N
InChIInChI=1S/C9H9BrO2.H3N/c1-12-8-4-2-7(3-5-8)9(11)6-10;/h2-5H,6H2,1H3;1H3
InChIKeyDTVGGRDCILEXFK-UHFFFAOYSA-N
MW246.10 g/mol
LogP2.43
Rot. Bonds3

About azane;2-bromo-1-(4-methoxyphenyl)ethanone

azane;2-bromo-1-(4-methoxyphenyl)ethanone (PubChem CID 118975954) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is azane;2-bromo-1-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Nameazane;2-bromo-1-(4-methoxyphenyl)ethanone
PubChem CID118975954
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Nameazane;2-bromo-1-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(=O)CBr)cc1.N
InChIInChI=1S/C9H9BrO2.H3N/c1-12-8-4-2-7(3-5-8)9(11)6-10;/h2-5H,6H2,1H3;1H3
InChIKeyDTVGGRDCILEXFK-UHFFFAOYSA-N
XLogP2.43
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
2-bromo-1-(4-butoxyphenyl)ethanone
CID 11288719
2-bromo-1-[4-(4-bromophenoxy)phenyl]ethanone
CID 59341202
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
1-(4-methoxyphenyl)-2-[[2-(4-methoxyphenyl)-2-oxoethyl]-dimethyl-λ4-selanyl]ethanone
CID 21357126
2-bromo-1-[4-(4-ethoxyphenoxy)phenyl]ethanone
CID 141476338
1-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]propan-1-one
CID 139662711
3-(4-methoxyphenyl)-N-methyl-3-oxopropanamide
CID 16751964
2-methoxy-1-[4-(4-methoxyphenyl)phenyl]ethanone
CID 82053413
methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate
CID 131873738
3-bromo-1-(4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 22934308

Frequently Asked Questions

What is the IUPAC name of azane;2-bromo-1-(4-methoxyphenyl)ethanone?
The IUPAC name of azane;2-bromo-1-(4-methoxyphenyl)ethanone (CID 118975954) is azane;2-bromo-1-(4-methoxyphenyl)ethanone.
What is the SMILES notation for azane;2-bromo-1-(4-methoxyphenyl)ethanone?
The canonical SMILES for azane;2-bromo-1-(4-methoxyphenyl)ethanone is COc1ccc(C(=O)CBr)cc1.N.
What is the InChIKey of azane;2-bromo-1-(4-methoxyphenyl)ethanone?
The InChIKey is DTVGGRDCILEXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2.H3N/c1-12-8-4-2-7(3-5-8)9(11)6-10;/h2-5H,6H2,1H3;1H3.
What are the key properties of azane;2-bromo-1-(4-methoxyphenyl)ethanone?
azane;2-bromo-1-(4-methoxyphenyl)ethanone has a molecular weight of 246.10 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-bromo-1-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 118975954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).