5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide

C15H13ClN4O — CID 58150016

IUPAC5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide
SMILES[H]/N=c1\c(C(N)=O)cc(Cl)cn1C(C)c1cccc(C#N)c1
InChIInChI=1S/C15H13ClN4O/c1-9(11-4-2-3-10(5-11)7-17)20-8-12(16)6-13(14(20)18)15(19)21/h2-6,8-9,18H,1H3,(H2,19,21)/b18-14+
InChIKeyCDJPHTNUARAVMH-NBVRZTHBSA-N
MW300.75 g/mol
LogP2.20
Rot. Bonds3

About 5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide

5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide (PubChem CID 58150016) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide
PubChem CID58150016
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide
SMILES[H]/N=c1\c(C(N)=O)cc(Cl)cn1C(C)c1cccc(C#N)c1
InChIInChI=1S/C15H13ClN4O/c1-9(11-4-2-3-10(5-11)7-17)20-8-12(16)6-13(14(20)18)15(19)21/h2-6,8-9,18H,1H3,(H2,19,21)/b18-14+
InChIKeyCDJPHTNUARAVMH-NBVRZTHBSA-N
XLogP2.20
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide?
The IUPAC name of 5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide (CID 58150016) is 5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide?
The canonical SMILES for 5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide is [H]/N=c1\c(C(N)=O)cc(Cl)cn1C(C)c1cccc(C#N)c1.
What is the InChIKey of 5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide?
The InChIKey is CDJPHTNUARAVMH-NBVRZTHBSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-9(11-4-2-3-10(5-11)7-17)20-8-12(16)6-13(14(20)18)15(19)21/h2-6,8-9,18H,1H3,(H2,19,21)/b18-14+.
What are the key properties of 5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide?
5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide has a molecular weight of 300.75 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[1-(3-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide is sourced from PubChem (CID 58150016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).