methyl 3-(3-bromophenyl)prop-2-ynoate

C10H7BrO2 — CID 10681439

IUPACmethyl 3-(3-bromophenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cccc(Br)c1
InChIInChI=1S/C10H7BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7H,1H3
InChIKeyQAVFWERMIWOLBM-UHFFFAOYSA-N
MW239.07 g/mol
LogP1.97
Rot. Bonds

About methyl 3-(3-bromophenyl)prop-2-ynoate

methyl 3-(3-bromophenyl)prop-2-ynoate (PubChem CID 10681439) has the molecular formula C10H7BrO2 and a molecular weight of 239.07 g/mol. Its IUPAC name is methyl 3-(3-bromophenyl)prop-2-ynoate.

Molecular Properties

Compound Namemethyl 3-(3-bromophenyl)prop-2-ynoate
PubChem CID10681439
Molecular FormulaC10H7BrO2
Molecular Weight239.07 g/mol
Exact Mass237.96
IUPAC Namemethyl 3-(3-bromophenyl)prop-2-ynoate
SMILESCOC(=O)C#Cc1cccc(Br)c1
InChIInChI=1S/C10H7BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7H,1H3
InChIKeyQAVFWERMIWOLBM-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-(3-bromophenyl)prop-2-ynoate 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

Methyl 3-bromocinnamate, predominantly trans
CID 1482751
Methyl 3-(4-bromophenyl)prop-2-ynoate
CID 825797
3-(4-Bromophenyl)propiolic acid
CID 825805
1-Bromo-3-(prop-1-yn-1-yl)benzene
CID 69181882
3-Butyn-2-one, 4-(4-bromophenyl)-
CID 11401808
2-Butynoic acid, 4-(4-bromophenyl)-4,4-difluoro-, ethyl ester
CID 53354859
Methyl 4-(3-bromophenyl)-4,4-difluorobut-2-ynoate
CID 139592618
4-(3-Bromophenyl)but-3-yn-2-one
CID 85814294
4-(2-Bromophenyl)but-3-yn-2-one
CID 85814296
3-(3-Bromophenyl)prop-2-yn-1-ol
CID 3645641
3-(3-Bromophenyl)prop-2-ynoic acid
CID 12330266
3-(3-Bromophenyl)propyl acetate
CID 46895459

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromophenyl)prop-2-ynoate?
The IUPAC name of methyl 3-(3-bromophenyl)prop-2-ynoate (CID 10681439) is methyl 3-(3-bromophenyl)prop-2-ynoate.
What is the SMILES notation for methyl 3-(3-bromophenyl)prop-2-ynoate?
The canonical SMILES for methyl 3-(3-bromophenyl)prop-2-ynoate is COC(=O)C#Cc1cccc(Br)c1.
What is the InChIKey of methyl 3-(3-bromophenyl)prop-2-ynoate?
The InChIKey is QAVFWERMIWOLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrO2/c1-13-10(12)6-5-8-3-2-4-9(11)7-8/h2-4,7H,1H3.
What are the key properties of methyl 3-(3-bromophenyl)prop-2-ynoate?
methyl 3-(3-bromophenyl)prop-2-ynoate has a molecular weight of 239.07 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromophenyl)prop-2-ynoate is sourced from PubChem (CID 10681439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).