1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one

C9H9BrClNO — CID 118854801

IUPAC1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one
SMILESNc1cccc(CC(=O)CBr)c1Cl
InChIInChI=1S/C9H9BrClNO/c10-5-7(13)4-6-2-1-3-8(12)9(6)11/h1-3H,4-5,12H2
InChIKeyHSDBNSDUIZLHAX-UHFFFAOYSA-N
MW262.53 g/mol
LogP2.43
Rot. Bonds3

About 1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one

1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one (PubChem CID 118854801) has the molecular formula C9H9BrClNO and a molecular weight of 262.53 g/mol. Its IUPAC name is 1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one.

Molecular Properties

Compound Name1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one
PubChem CID118854801
Molecular FormulaC9H9BrClNO
Molecular Weight262.53 g/mol
Exact Mass260.96
IUPAC Name1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one
SMILESNc1cccc(CC(=O)CBr)c1Cl
InChIInChI=1S/C9H9BrClNO/c10-5-7(13)4-6-2-1-3-8(12)9(6)11/h1-3H,4-5,12H2
InChIKeyHSDBNSDUIZLHAX-UHFFFAOYSA-N
XLogP2.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.53
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(2-chloro-3-ethylphenyl)propan-2-one
CID 134616222
3-(aminomethyl)-2-chloroaniline
CID 69499181
2-(3-amino-2-chlorophenyl)ethyl carbamate
CID 142788747
1-bromo-3-(2,3-dibromophenyl)propan-2-one
CID 130953439
1-bromo-3-[3-chloro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616528
1-(2-amino-6-methylsulfanylphenyl)-3-bromopropan-2-one
CID 166642088
1-bromo-3-(2,5-diaminophenyl)propan-2-one
CID 131191278
1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one
CID 131611010
1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one
CID 134616596
1-bromo-3-(2-chloro-6-ethylphenyl)propan-2-one
CID 134616253
1-bromo-3-(2-bromo-3-sulfanylphenyl)propan-2-one
CID 130934981
1-bromo-3-(2-bromo-3-methylphenyl)propan-2-one
CID 131052304

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one?
The IUPAC name of 1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one (CID 118854801) is 1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one.
What is the SMILES notation for 1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one?
The canonical SMILES for 1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one is Nc1cccc(CC(=O)CBr)c1Cl.
What is the InChIKey of 1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one?
The InChIKey is HSDBNSDUIZLHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO/c10-5-7(13)4-6-2-1-3-8(12)9(6)11/h1-3H,4-5,12H2.
What are the key properties of 1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one?
1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one has a molecular weight of 262.53 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-chlorophenyl)-3-bromopropan-2-one is sourced from PubChem (CID 118854801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).