N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide

C17H11ClN2O — CID 90548803

IUPACN-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCC#Cc2ccccc2Cl)c1
InChIInChI=1S/C17H11ClN2O/c18-16-9-2-1-6-14(16)8-4-10-20-17(21)15-7-3-5-13(11-15)12-19/h1-3,5-7,9,11H,10H2,(H,20,21)
InChIKeyAZLMMTVFVHEKJK-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.99
Rot. Bonds2

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

N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide (PubChem CID 90548803) has the molecular formula C17H11ClN2O and a molecular weight of 294.74 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide
PubChem CID90548803
Molecular FormulaC17H11ClN2O
Molecular Weight294.74 g/mol
Exact Mass294.06
IUPAC NameN-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)NCC#Cc2ccccc2Cl)c1
InChIInChI=1S/C17H11ClN2O/c18-16-9-2-1-6-14(16)8-4-10-20-17(21)15-7-3-5-13(11-15)12-19/h1-3,5-7,9,11H,10H2,(H,20,21)
InChIKeyAZLMMTVFVHEKJK-UHFFFAOYSA-N
XLogP2.99
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-chlorophenyl)prop-2-ynyl]-4-methylbenzamide
CID 90548651
N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide
CID 90548825
3-cyano-N-(2-oxopropyl)benzamide
CID 64997343
3-cyano-N-(2,6-dichlorophenyl)benzamide
CID 43386585
3-cyano-N-[4-(2-methoxyphenoxy)but-2-ynyl]benzamide
CID 71802933
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
N-(3-bromo-2,2-dimethylpropyl)-3-cyanobenzamide
CID 115364797
3-methoxy-N-[3-(2-methoxyphenyl)prop-2-ynyl]benzamide
CID 90549199
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
methyl 3-(2-chlorophenyl)-3-[(3-cyanobenzoyl)amino]propanoate
CID 51256847
3-cyano-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906072
N-(2-bromopropyl)-3-cyanobenzamide
CID 114308516

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide?
The IUPAC name of N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide (CID 90548803) is N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide?
The canonical SMILES for N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide is N#Cc1cccc(C(=O)NCC#Cc2ccccc2Cl)c1.
What is the InChIKey of N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide?
The InChIKey is AZLMMTVFVHEKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O/c18-16-9-2-1-6-14(16)8-4-10-20-17(21)15-7-3-5-13(11-15)12-19/h1-3,5-7,9,11H,10H2,(H,20,21).
What are the key properties of N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide?
N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide has a molecular weight of 294.74 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)prop-2-ynyl]-3-cyanobenzamide is sourced from PubChem (CID 90548803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).