1-(3-bromo-2-chlorophenyl)nonan-1-one

C15H20BrClO — CID 114966915

IUPAC1-(3-bromo-2-chlorophenyl)nonan-1-one
SMILESCCCCCCCCC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C15H20BrClO/c1-2-3-4-5-6-7-11-14(18)12-9-8-10-13(16)15(12)17/h8-10H,2-7,11H2,1H3
InChIKeyDCIINZUGZZQIDO-UHFFFAOYSA-N
MW331.68 g/mol
LogP6.04
Rot. Bonds8

About 1-(3-bromo-2-chlorophenyl)nonan-1-one

1-(3-bromo-2-chlorophenyl)nonan-1-one (PubChem CID 114966915) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 1-(3-bromo-2-chlorophenyl)nonan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2-chlorophenyl)nonan-1-one
PubChem CID114966915
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name1-(3-bromo-2-chlorophenyl)nonan-1-one
SMILESCCCCCCCCC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C15H20BrClO/c1-2-3-4-5-6-7-11-14(18)12-9-8-10-13(16)15(12)17/h8-10H,2-7,11H2,1H3
InChIKeyDCIINZUGZZQIDO-UHFFFAOYSA-N
XLogP6.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 114966979
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CID 106764158
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
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1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one
CID 115792374
1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one
CID 115798699
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(2-aminophenyl)pentadecan-1-one
CID 101449964
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1-(2,3-dimethylphenyl)nonan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chlorophenyl)nonan-1-one?
The IUPAC name of 1-(3-bromo-2-chlorophenyl)nonan-1-one (CID 114966915) is 1-(3-bromo-2-chlorophenyl)nonan-1-one.
What is the SMILES notation for 1-(3-bromo-2-chlorophenyl)nonan-1-one?
The canonical SMILES for 1-(3-bromo-2-chlorophenyl)nonan-1-one is CCCCCCCCC(=O)c1cccc(Br)c1Cl.
What is the InChIKey of 1-(3-bromo-2-chlorophenyl)nonan-1-one?
The InChIKey is DCIINZUGZZQIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c1-2-3-4-5-6-7-11-14(18)12-9-8-10-13(16)15(12)17/h8-10H,2-7,11H2,1H3.
What are the key properties of 1-(3-bromo-2-chlorophenyl)nonan-1-one?
1-(3-bromo-2-chlorophenyl)nonan-1-one has a molecular weight of 331.68 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-chlorophenyl)nonan-1-one is sourced from PubChem (CID 114966915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).