1-(4-bromonaphthalen-1-yl)prop-2-en-1-one

C13H9BrO — CID 103522544

IUPAC1-(4-bromonaphthalen-1-yl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C13H9BrO/c1-2-13(15)11-7-8-12(14)10-6-4-3-5-9(10)11/h2-8H,1H2
InChIKeyDVEVXYNDQJBGHQ-UHFFFAOYSA-N
MW261.12 g/mol
LogP3.97
Rot. Bonds2

About 1-(4-bromonaphthalen-1-yl)prop-2-en-1-one

1-(4-bromonaphthalen-1-yl)prop-2-en-1-one (PubChem CID 103522544) has the molecular formula C13H9BrO and a molecular weight of 261.12 g/mol. Its IUPAC name is 1-(4-bromonaphthalen-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromonaphthalen-1-yl)prop-2-en-1-one
PubChem CID103522544
Molecular FormulaC13H9BrO
Molecular Weight261.12 g/mol
Exact Mass259.98
IUPAC Name1-(4-bromonaphthalen-1-yl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C13H9BrO/c1-2-13(15)11-7-8-12(14)10-6-4-3-5-9(10)11/h2-8H,1H2
InChIKeyDVEVXYNDQJBGHQ-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(4-bromonaphthalen-1-yl)prop-2-en-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-(4-hydroxynaphthalen-1-yl)prop-2-en-1-one
CID 154150476
(4-bromonaphthalene-1-carbonyl) 4-bromonaphthalene-1-carboxylate
CID 57234554
1-(5-methylnaphthalen-1-yl)prop-2-en-1-one
CID 89106757
1,4-dibromonaphthalene
CID 162208061
3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile
CID 11832579
(4-bromonaphthalen-1-yl)-(4-methylthiophen-3-yl)methanone
CID 79802342
(4-bromonaphthalen-1-yl)-cyclobutylmethanone
CID 79596781
1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86646186
4-bromo-N-cyclopropylnaphthalene-1-carboxamide
CID 70699727
6-(4-bromonaphthalen-1-yl)-6-oxohexanoic acid
CID 79596996
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
(2,6-dibromophenyl) prop-2-enoate
CID 91415970

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromonaphthalen-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromonaphthalen-1-yl)prop-2-en-1-one (CID 103522544) is 1-(4-bromonaphthalen-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromonaphthalen-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromonaphthalen-1-yl)prop-2-en-1-one is C=CC(=O)c1ccc(Br)c2ccccc12.
What is the InChIKey of 1-(4-bromonaphthalen-1-yl)prop-2-en-1-one?
The InChIKey is DVEVXYNDQJBGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO/c1-2-13(15)11-7-8-12(14)10-6-4-3-5-9(10)11/h2-8H,1H2.
What are the key properties of 1-(4-bromonaphthalen-1-yl)prop-2-en-1-one?
1-(4-bromonaphthalen-1-yl)prop-2-en-1-one has a molecular weight of 261.12 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromonaphthalen-1-yl)prop-2-en-1-one is sourced from PubChem (CID 103522544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).