N-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide

C13H13ClN2O — CID 2455907

IUPACN-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O/c1-16-8-2-3-12(16)13(17)15-9-10-4-6-11(14)7-5-10/h2-8H,9H2,1H3,(H,15,17)
InChIKeyDJPYRDPSMYZPIH-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.61
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide

N-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide (PubChem CID 2455907) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide
PubChem CID2455907
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC NameN-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O/c1-16-8-2-3-12(16)13(17)15-9-10-4-6-11(14)7-5-10/h2-8H,9H2,1H3,(H,15,17)
InChIKeyDJPYRDPSMYZPIH-UHFFFAOYSA-N
XLogP2.61
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide (CID 2455907) is N-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is DJPYRDPSMYZPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-16-8-2-3-12(16)13(17)15-9-10-4-6-11(14)7-5-10/h2-8H,9H2,1H3,(H,15,17).
What are the key properties of N-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide?
N-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 248.71 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 2455907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).