N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide

C13H14ClN3O — CID 63715589

IUPACN-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide
SMILESCC1CNCC1C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H14ClN3O/c1-8-6-16-7-11(8)13(18)17-10-3-2-9(5-15)12(14)4-10/h2-4,8,11,16H,6-7H2,1H3,(H,17,18)
InChIKeyYIXGGHQRFBVURX-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.01
Rot. Bonds2

About N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide

N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide (PubChem CID 63715589) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide
PubChem CID63715589
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide
SMILESCC1CNCC1C(=O)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H14ClN3O/c1-8-6-16-7-11(8)13(18)17-10-3-2-9(5-15)12(14)4-10/h2-4,8,11,16H,6-7H2,1H3,(H,17,18)
InChIKeyYIXGGHQRFBVURX-UHFFFAOYSA-N
XLogP2.01
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide (CID 63715589) is N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide is CC1CNCC1C(=O)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide?
The InChIKey is YIXGGHQRFBVURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-8-6-16-7-11(8)13(18)17-10-3-2-9(5-15)12(14)4-10/h2-4,8,11,16H,6-7H2,1H3,(H,17,18).
What are the key properties of N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide?
N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide has a molecular weight of 263.73 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 63715589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).