bromobenzene;3-(4-methylphenyl)propanal

C16H17BrO — CID 145170933

IUPACbromobenzene;3-(4-methylphenyl)propanal
SMILESBrc1ccccc1.Cc1ccc(CCC=O)cc1
InChIInChI=1S/C10H12O.C6H5Br/c1-9-4-6-10(7-5-9)3-2-8-11;7-6-4-2-1-3-5-6/h4-8H,2-3H2,1H3;1-5H
InChIKeyNAZMKOTVEWMSRY-UHFFFAOYSA-N
MW305.22 g/mol
LogP4.58
Rot. Bonds3

About bromobenzene;3-(4-methylphenyl)propanal

bromobenzene;3-(4-methylphenyl)propanal (PubChem CID 145170933) has the molecular formula C16H17BrO and a molecular weight of 305.22 g/mol. Its IUPAC name is bromobenzene;3-(4-methylphenyl)propanal.

Molecular Properties

Compound Namebromobenzene;3-(4-methylphenyl)propanal
PubChem CID145170933
Molecular FormulaC16H17BrO
Molecular Weight305.22 g/mol
Exact Mass304.05
IUPAC Namebromobenzene;3-(4-methylphenyl)propanal
SMILESBrc1ccccc1.Cc1ccc(CCC=O)cc1
InChIInChI=1S/C10H12O.C6H5Br/c1-9-4-6-10(7-5-9)3-2-8-11;7-6-4-2-1-3-5-6/h4-8H,2-3H2,1H3;1-5H
InChIKeyNAZMKOTVEWMSRY-UHFFFAOYSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-methylphenyl)phenyl]propanal
CID 145376842
4-(4-methylphenyl)butanal
CID 12719282
6-anilino-8-(4-methylphenyl)octanal
CID 142470115
acetaldehyde;bromobenzene;ethane
CID 90828372
methanamine;naphthalene;3-phenylpropanal;propane
CID 144589315
but-3-enylbenzene;penta-1,4-diene;1,4-xylene
CID 145097362
5-(4-bromophenyl)-2-methyl-1-(4-methylphenyl)pentan-3-one
CID 173221425
bromobenzene;4-methylbenzoic acid
CID 175243849
3-(4-tert-butylphenyl)propanal
CID 87303470
3-(4-chlorophenyl)propanal;ethane
CID 142069464
3-[4-(2-fluorophenyl)phenyl]propanal
CID 57240259
3-[4-(benzenesulfonylmethyl)phenyl]propanal
CID 159741196

Frequently Asked Questions

What is the IUPAC name of bromobenzene;3-(4-methylphenyl)propanal?
The IUPAC name of bromobenzene;3-(4-methylphenyl)propanal (CID 145170933) is bromobenzene;3-(4-methylphenyl)propanal.
What is the SMILES notation for bromobenzene;3-(4-methylphenyl)propanal?
The canonical SMILES for bromobenzene;3-(4-methylphenyl)propanal is Brc1ccccc1.Cc1ccc(CCC=O)cc1.
What is the InChIKey of bromobenzene;3-(4-methylphenyl)propanal?
The InChIKey is NAZMKOTVEWMSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O.C6H5Br/c1-9-4-6-10(7-5-9)3-2-8-11;7-6-4-2-1-3-5-6/h4-8H,2-3H2,1H3;1-5H.
What are the key properties of bromobenzene;3-(4-methylphenyl)propanal?
bromobenzene;3-(4-methylphenyl)propanal has a molecular weight of 305.22 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;3-(4-methylphenyl)propanal is sourced from PubChem (CID 145170933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).