1-(3-amino-5-bromo-4-methoxyphenyl)ethanone

C9H10BrNO2 — CID 14734843

IUPAC1-(3-amino-5-bromo-4-methoxyphenyl)ethanone
SMILESCOc1c(N)cc(C(C)=O)cc1Br
InChIInChI=1S/C9H10BrNO2/c1-5(12)6-3-7(10)9(13-2)8(11)4-6/h3-4H,11H2,1-2H3
InChIKeyUSFYPVGBSZVWLB-UHFFFAOYSA-N
MW244.09 g/mol
LogP2.24
Rot. Bonds2

About 1-(3-amino-5-bromo-4-methoxyphenyl)ethanone

1-(3-amino-5-bromo-4-methoxyphenyl)ethanone (PubChem CID 14734843) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 1-(3-amino-5-bromo-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-5-bromo-4-methoxyphenyl)ethanone
PubChem CID14734843
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name1-(3-amino-5-bromo-4-methoxyphenyl)ethanone
SMILESCOc1c(N)cc(C(C)=O)cc1Br
InChIInChI=1S/C9H10BrNO2/c1-5(12)6-3-7(10)9(13-2)8(11)4-6/h3-4H,11H2,1-2H3
InChIKeyUSFYPVGBSZVWLB-UHFFFAOYSA-N
XLogP2.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-iodo-4-methoxyphenyl)ethanone
CID 171027159
5-acetyl-3-bromo-2-methoxybenzonitrile
CID 171005539
1-[3-amino-5-(diethylamino)-4-methoxyphenyl]ethanone
CID 70366320
(3-amino-5-bromo-4-methoxyphenyl)methanol
CID 117100520
1-[3-bromo-4-methoxy-5-(trifluoromethoxy)phenyl]ethanone;1,5-dibromo-2-methoxy-3-(trifluoromethoxy)benzene
CID 161089581
3-bromo-4,5-dimethoxybenzamide
CID 900808
1-(3,5-difluoro-4-methoxyphenyl)ethanone
CID 2736983
methyl 3-amino-5-bromo-4-methoxybenzoate;methyl 3-amino-4-methoxy-5-(2-methyltriazol-4-yl)benzoate
CID 167591522
1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
CID 117466723
1-(3,5-dibromo-4-methoxyphenyl)prop-2-en-1-one
CID 144573982
1-[3-amino-4-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]ethanone
CID 167722886
3-amino-5-bromo-4-(trifluoromethoxy)benzamide
CID 131327228

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-bromo-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-amino-5-bromo-4-methoxyphenyl)ethanone (CID 14734843) is 1-(3-amino-5-bromo-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-amino-5-bromo-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-amino-5-bromo-4-methoxyphenyl)ethanone is COc1c(N)cc(C(C)=O)cc1Br.
What is the InChIKey of 1-(3-amino-5-bromo-4-methoxyphenyl)ethanone?
The InChIKey is USFYPVGBSZVWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-5(12)6-3-7(10)9(13-2)8(11)4-6/h3-4H,11H2,1-2H3.
What are the key properties of 1-(3-amino-5-bromo-4-methoxyphenyl)ethanone?
1-(3-amino-5-bromo-4-methoxyphenyl)ethanone has a molecular weight of 244.09 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-bromo-4-methoxyphenyl)ethanone is sourced from PubChem (CID 14734843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).