4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide

C15H9BrClNO — CID 47278272

IUPAC4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(Br)cc2Cl)c1
InChIInChI=1S/C15H9BrClNO/c1-2-10-4-3-5-12(8-10)18-15(19)13-7-6-11(16)9-14(13)17/h1,3-9H,(H,18,19)
InChIKeyWJNMLDYJTCFQNX-UHFFFAOYSA-N
MW334.60 g/mol
LogP4.34
Rot. Bonds2

About 4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide

4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide (PubChem CID 47278272) has the molecular formula C15H9BrClNO and a molecular weight of 334.60 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide
PubChem CID47278272
Molecular FormulaC15H9BrClNO
Molecular Weight334.60 g/mol
Exact Mass332.96
IUPAC Name4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide
SMILESC#Cc1cccc(NC(=O)c2ccc(Br)cc2Cl)c1
InChIInChI=1S/C15H9BrClNO/c1-2-10-4-3-5-12(8-10)18-15(19)13-7-6-11(16)9-14(13)17/h1,3-9H,(H,18,19)
InChIKeyWJNMLDYJTCFQNX-UHFFFAOYSA-N
XLogP4.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 54.34
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

4-bromo-N-(3-bromophenyl)-2-chlorobenzamide
CID 43805502
N-(3-acetamidophenyl)-4-bromo-2-chlorobenzamide
CID 55834573
2,4-dichloro-N-(3-ethynylphenyl)-5-fluorobenzamide
CID 51330118
4-bromo-N-[3-(bromomethyl)phenyl]-2-chlorobenzamide
CID 114307309
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
4-bromo-2-chloro-N-[4-(phenylcarbamoylamino)phenyl]benzamide
CID 55832366
N-(3-bromophenyl)-2-chloro-4-fluorobenzamide
CID 24699810
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
4-bromo-2-chloro-N-(3-chloro-4-hydroxyphenyl)benzamide
CID 63935703
4-bromo-2-chloro-N-[3-(cyanomethoxy)phenyl]benzamide
CID 43805481
2,4-diamino-N-(3-ethynylphenyl)benzamide
CID 61117104
4-bromo-2-chloro-N-[3-[(3-cyanophenyl)methoxy]phenyl]benzamide
CID 60512198

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide?
The IUPAC name of 4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide (CID 47278272) is 4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide.
What is the SMILES notation for 4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide?
The canonical SMILES for 4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide is C#Cc1cccc(NC(=O)c2ccc(Br)cc2Cl)c1.
What is the InChIKey of 4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide?
The InChIKey is WJNMLDYJTCFQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClNO/c1-2-10-4-3-5-12(8-10)18-15(19)13-7-6-11(16)9-14(13)17/h1,3-9H,(H,18,19).
What are the key properties of 4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide?
4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide has a molecular weight of 334.60 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-(3-ethynylphenyl)benzamide is sourced from PubChem (CID 47278272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).