3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide

C16H11BrClNO — CID 90548409

IUPAC3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C16H11BrClNO/c17-14-7-2-6-13(11-14)16(20)19-9-3-5-12-4-1-8-15(18)10-12/h1-2,4,6-8,10-11H,9H2,(H,19,20)
InChIKeySVNFUXAETYNLMD-UHFFFAOYSA-N
MW348.63 g/mol
LogP3.88
Rot. Bonds2

About 3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide

3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide (PubChem CID 90548409) has the molecular formula C16H11BrClNO and a molecular weight of 348.63 g/mol. Its IUPAC name is 3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
PubChem CID90548409
Molecular FormulaC16H11BrClNO
Molecular Weight348.63 g/mol
Exact Mass346.97
IUPAC Name3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C16H11BrClNO/c17-14-7-2-6-13(11-14)16(20)19-9-3-5-12-4-1-8-15(18)10-12/h1-2,4,6-8,10-11H,9H2,(H,19,20)
InChIKeySVNFUXAETYNLMD-UHFFFAOYSA-N
XLogP3.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.63
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548408
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-propylpentanamide
CID 90548362
2-amino-N-[3-(3-chlorophenyl)prop-2-ynyl]acetamide
CID 114777655
3-chloro-N-[3-(3-chlorophenyl)prop-2-ynyl]propanamide
CID 90548377
ethyl 2-[3-(3-chlorophenyl)prop-2-ynylamino]-2-oxoacetate
CID 90548374
4-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]butanamide
CID 90548493
N-[3-(3-chlorophenyl)prop-2-ynyl]-4-propylthiadiazole-5-carboxamide
CID 90548538
3-bromo-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzamide
CID 90551299
3-(ethylsulfonylamino)-N-(3-phenylprop-2-ynyl)benzamide
CID 24672518
N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 90548545
N-(3-chlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816686
N-[3-(3-chlorophenyl)prop-2-ynyl]-2-cyclopentylacetamide
CID 90548372

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide?
The IUPAC name of 3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide (CID 90548409) is 3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide is O=C(NCC#Cc1cccc(Cl)c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide?
The InChIKey is SVNFUXAETYNLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClNO/c17-14-7-2-6-13(11-14)16(20)19-9-3-5-12-4-1-8-15(18)10-12/h1-2,4,6-8,10-11H,9H2,(H,19,20).
What are the key properties of 3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide?
3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide has a molecular weight of 348.63 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide is sourced from PubChem (CID 90548409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).