1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one

C10H11BrClNO — CID 118832362

IUPAC1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one
SMILESNc1cc(CBr)cc(CC(=O)CCl)c1
InChIInChI=1S/C10H11BrClNO/c11-5-8-1-7(2-9(13)3-8)4-10(14)6-12/h1-3H,4-6,13H2
InChIKeyZBWFWPOTFNFTMN-UHFFFAOYSA-N
MW276.56 g/mol
LogP2.51
Rot. Bonds4

About 1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one

1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one (PubChem CID 118832362) has the molecular formula C10H11BrClNO and a molecular weight of 276.56 g/mol. Its IUPAC name is 1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one.

Molecular Properties

Compound Name1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one
PubChem CID118832362
Molecular FormulaC10H11BrClNO
Molecular Weight276.56 g/mol
Exact Mass274.97
IUPAC Name1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one
SMILESNc1cc(CBr)cc(CC(=O)CCl)c1
InChIInChI=1S/C10H11BrClNO/c11-5-8-1-7(2-9(13)3-8)4-10(14)6-12/h1-3H,4-6,13H2
InChIKeyZBWFWPOTFNFTMN-UHFFFAOYSA-N
XLogP2.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 52.51
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-amino-5-(bromomethyl)phenyl]propan-1-one
CID 130839562
1-[3-amino-5-(chloromethyl)phenyl]propan-2-one
CID 131010312
1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one
CID 131277844
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029
1-[4-(bromomethyl)-3-methylsulfanylphenyl]-3-chloropropan-2-one
CID 131410939
1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one
CID 131573477
1-(3-bromo-5-hydroxyphenyl)-3-chloropropan-2-one
CID 118815495
1-[3-amino-5-(bromomethyl)phenyl]-1-chloropropan-2-one
CID 131054446
1-(3-bromo-5-iodophenyl)-3-chloropropan-2-one
CID 130849333
1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one
CID 130849043
1-(3-bromo-4-iodophenyl)-3-chloropropan-2-one
CID 118854825
methyl 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one?
The IUPAC name of 1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one (CID 118832362) is 1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one.
What is the SMILES notation for 1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one?
The canonical SMILES for 1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one is Nc1cc(CBr)cc(CC(=O)CCl)c1.
What is the InChIKey of 1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one?
The InChIKey is ZBWFWPOTFNFTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO/c11-5-8-1-7(2-9(13)3-8)4-10(14)6-12/h1-3H,4-6,13H2.
What are the key properties of 1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one?
1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one has a molecular weight of 276.56 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(bromomethyl)phenyl]-3-chloropropan-2-one is sourced from PubChem (CID 118832362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).