1-(2-bromo-4-methylphenyl)heptan-1-one

C14H19BrO — CID 114966698

IUPAC1-(2-bromo-4-methylphenyl)heptan-1-one
SMILESCCCCCCC(=O)c1ccc(C)cc1Br
InChIInChI=1S/C14H19BrO/c1-3-4-5-6-7-14(16)12-9-8-11(2)10-13(12)15/h8-10H,3-7H2,1-2H3
InChIKeyPHCYWCICGYWKTN-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.91
Rot. Bonds6

About 1-(2-bromo-4-methylphenyl)heptan-1-one

1-(2-bromo-4-methylphenyl)heptan-1-one (PubChem CID 114966698) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)heptan-1-one.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)heptan-1-one
PubChem CID114966698
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name1-(2-bromo-4-methylphenyl)heptan-1-one
SMILESCCCCCCC(=O)c1ccc(C)cc1Br
InChIInChI=1S/C14H19BrO/c1-3-4-5-6-7-14(16)12-9-8-11(2)10-13(12)15/h8-10H,3-7H2,1-2H3
InChIKeyPHCYWCICGYWKTN-UHFFFAOYSA-N
XLogP4.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-4-methylphenyl)heptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-fluoro-4-methylphenyl)octan-1-one
CID 114966540
1-(2-amino-5-methylphenyl)nonan-1-one
CID 116581263
1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
1-(2-fluoro-5-methylphenyl)decan-1-one
CID 114966456
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
1-(3-bromo-2-methylphenyl)undecan-1-one
CID 114968918
1-(5-bromo-2-methylphenyl)decan-1-one
CID 114966443
1-(2-ethoxy-5-methylphenyl)nonan-1-one
CID 65447426
1-(4-bromo-2-chlorophenyl)undecan-1-one
CID 114968877
1-(5-amino-2-bromophenyl)undecan-1-one
CID 116602809
1-(2-amino-4-bromophenyl)undecan-1-one
CID 116591772
1-(2-bromo-4,5-dimethylphenyl)pentan-1-one
CID 83949845

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)heptan-1-one?
The IUPAC name of 1-(2-bromo-4-methylphenyl)heptan-1-one (CID 114966698) is 1-(2-bromo-4-methylphenyl)heptan-1-one.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)heptan-1-one?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)heptan-1-one is CCCCCCC(=O)c1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)heptan-1-one?
The InChIKey is PHCYWCICGYWKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-3-4-5-6-7-14(16)12-9-8-11(2)10-13(12)15/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)heptan-1-one?
1-(2-bromo-4-methylphenyl)heptan-1-one has a molecular weight of 283.21 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methylphenyl)heptan-1-one is sourced from PubChem (CID 114966698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).