1-(2-amino-3-bromophenyl)-3-chloropropan-2-one

C9H9BrClNO — CID 130952935

IUPAC1-(2-amino-3-bromophenyl)-3-chloropropan-2-one
SMILESNc1c(Br)cccc1CC(=O)CCl
InChIInChI=1S/C9H9BrClNO/c10-8-3-1-2-6(9(8)12)4-7(13)5-11/h1-3H,4-5,12H2
InChIKeyNDPKKCXFJCVRRF-UHFFFAOYSA-N
MW262.53 g/mol
LogP2.38
Rot. Bonds3

About 1-(2-amino-3-bromophenyl)-3-chloropropan-2-one

1-(2-amino-3-bromophenyl)-3-chloropropan-2-one (PubChem CID 130952935) has the molecular formula C9H9BrClNO and a molecular weight of 262.53 g/mol. Its IUPAC name is 1-(2-amino-3-bromophenyl)-3-chloropropan-2-one.

Molecular Properties

Compound Name1-(2-amino-3-bromophenyl)-3-chloropropan-2-one
PubChem CID130952935
Molecular FormulaC9H9BrClNO
Molecular Weight262.53 g/mol
Exact Mass260.96
IUPAC Name1-(2-amino-3-bromophenyl)-3-chloropropan-2-one
SMILESNc1c(Br)cccc1CC(=O)CCl
InChIInChI=1S/C9H9BrClNO/c10-8-3-1-2-6(9(8)12)4-7(13)5-11/h1-3H,4-5,12H2
InChIKeyNDPKKCXFJCVRRF-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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-[3-bromo-2-(trifluoromethyl)phenyl]-3-chloropropan-2-one
CID 134615525
1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one
CID 130766658
1-(2-bromo-3-methylsulfanylphenyl)-3-chloropropan-2-one
CID 170836475
1-[(2-bromophenyl)methoxy]-3-chloropropan-2-one
CID 170561733
1-chloro-3-(2-fluoro-3-methylphenyl)propan-2-one
CID 130881857
1-(2-bromo-5-fluorophenyl)-3-chloropropan-2-one
CID 118843600
1-chloro-3-(2-ethyl-3-hydroxyphenyl)propan-2-one
CID 170836612
1-chloro-3-(3-methyl-2-sulfanylphenyl)propan-2-one
CID 130881828
1-bromo-3-(2,3-dibromophenyl)propan-2-one
CID 130953439
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one
CID 134615507
ethyl 2-(bromomethyl)-6-(3-chloro-2-oxopropyl)benzoate
CID 134648977
2-[2-amino-3-(2-amino-2-oxoethyl)phenyl]acetamide
CID 139707024

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-bromophenyl)-3-chloropropan-2-one?
The IUPAC name of 1-(2-amino-3-bromophenyl)-3-chloropropan-2-one (CID 130952935) is 1-(2-amino-3-bromophenyl)-3-chloropropan-2-one.
What is the SMILES notation for 1-(2-amino-3-bromophenyl)-3-chloropropan-2-one?
The canonical SMILES for 1-(2-amino-3-bromophenyl)-3-chloropropan-2-one is Nc1c(Br)cccc1CC(=O)CCl.
What is the InChIKey of 1-(2-amino-3-bromophenyl)-3-chloropropan-2-one?
The InChIKey is NDPKKCXFJCVRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO/c10-8-3-1-2-6(9(8)12)4-7(13)5-11/h1-3H,4-5,12H2.
What are the key properties of 1-(2-amino-3-bromophenyl)-3-chloropropan-2-one?
1-(2-amino-3-bromophenyl)-3-chloropropan-2-one has a molecular weight of 262.53 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-bromophenyl)-3-chloropropan-2-one is sourced from PubChem (CID 130952935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).