N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide

C18H12ClN3O — CID 56530671

IUPACN-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C18H12ClN3O/c19-15-6-7-16(17(11-15)22-8-1-2-9-22)21-18(23)14-5-3-4-13(10-14)12-20/h1-11H,(H,21,23)
InChIKeyPOWXLRUXUAYARX-UHFFFAOYSA-N
MW321.77 g/mol
LogP4.25
Rot. Bonds3

About N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide

N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide (PubChem CID 56530671) has the molecular formula C18H12ClN3O and a molecular weight of 321.77 g/mol. Its IUPAC name is N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide.

Molecular Properties

Compound NameN-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide
PubChem CID56530671
Molecular FormulaC18H12ClN3O
Molecular Weight321.77 g/mol
Exact Mass321.07
IUPAC NameN-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide
SMILESN#Cc1cccc(C(=O)Nc2ccc(Cl)cc2-n2cccc2)c1
InChIInChI=1S/C18H12ClN3O/c19-15-6-7-16(17(11-15)22-8-1-2-9-22)21-18(23)14-5-3-4-13(10-14)12-20/h1-11H,(H,21,23)
InChIKeyPOWXLRUXUAYARX-UHFFFAOYSA-N
XLogP4.25
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-methylphenyl)-3-cyanobenzamide
CID 7719573
N-(2-bromo-5-chlorophenyl)-3-cyanobenzamide
CID 81271572
N-(4-chlorophenyl)-3-cyanobenzamide
CID 1475891
N-(4-chloro-2-pyrrol-1-ylphenyl)-2-fluoropyridine-4-carboxamide
CID 56535981
N-(2-chloro-4-methylphenyl)-3-cyanobenzamide
CID 7760531
N-(4-chloro-2-pyrrol-1-ylphenyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 56530330
4-chloro-N-(4-chloro-2-pyrrol-1-ylphenyl)pyridine-2-carboxamide
CID 56530341
3-cyano-N-(2,6-dichlorophenyl)benzamide
CID 43386585
3-chloro-N-(5-cyano-2-methylphenyl)benzamide
CID 47475839
N-(4-chloro-2-pyridinyl)-3-cyanobenzamide
CID 108797461
N-(3-cyanophenyl)-3-pyrrol-1-ylbenzamide
CID 27826709
3-cyano-N-(2-iodophenyl)benzamide
CID 7900624

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide?
The IUPAC name of N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide (CID 56530671) is N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide.
What is the SMILES notation for N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide?
The canonical SMILES for N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide is N#Cc1cccc(C(=O)Nc2ccc(Cl)cc2-n2cccc2)c1.
What is the InChIKey of N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide?
The InChIKey is POWXLRUXUAYARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O/c19-15-6-7-16(17(11-15)22-8-1-2-9-22)21-18(23)14-5-3-4-13(10-14)12-20/h1-11H,(H,21,23).
What are the key properties of N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide?
N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide has a molecular weight of 321.77 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-pyrrol-1-ylphenyl)-3-cyanobenzamide is sourced from PubChem (CID 56530671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).