4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide

C14H13N3O2 — CID 111928560

IUPAC4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C#N)cc1C(=O)Nc1cccc(CO)c1
InChIInChI=1S/C14H13N3O2/c1-17-8-11(7-15)6-13(17)14(19)16-12-4-2-3-10(5-12)9-18/h2-6,8,18H,9H2,1H3,(H,16,19)
InChIKeyJLRVFBDQVZAFIH-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.64
Rot. Bonds3

About 4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide

4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 111928560) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID111928560
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C#N)cc1C(=O)Nc1cccc(CO)c1
InChIInChI=1S/C14H13N3O2/c1-17-8-11(7-15)6-13(17)14(19)16-12-4-2-3-10(5-12)9-18/h2-6,8,18H,9H2,1H3,(H,16,19)
InChIKeyJLRVFBDQVZAFIH-UHFFFAOYSA-N
XLogP1.64
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide (CID 111928560) is 4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is Cn1cc(C#N)cc1C(=O)Nc1cccc(CO)c1.
What is the InChIKey of 4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is JLRVFBDQVZAFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-17-8-11(7-15)6-13(17)14(19)16-12-4-2-3-10(5-12)9-18/h2-6,8,18H,9H2,1H3,(H,16,19).
What are the key properties of 4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide?
4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 255.28 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-(hydroxymethyl)phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 111928560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).