4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide

C14H14Cl2N2O2 — CID 47290855

IUPAC4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(Cc1ccccc1O)C(=O)c1cc(Cl)c(Cl)n1C
InChIInChI=1S/C14H14Cl2N2O2/c1-17(8-9-5-3-4-6-12(9)19)14(20)11-7-10(15)13(16)18(11)2/h3-7,19H,8H2,1-2H3
InChIKeyQDLXJQJZTLWHET-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.31
Rot. Bonds3

About 4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide

4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 47290855) has the molecular formula C14H14Cl2N2O2 and a molecular weight of 313.18 g/mol. Its IUPAC name is 4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide
PubChem CID47290855
Molecular FormulaC14H14Cl2N2O2
Molecular Weight313.18 g/mol
Exact Mass312.04
IUPAC Name4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(Cc1ccccc1O)C(=O)c1cc(Cl)c(Cl)n1C
InChIInChI=1S/C14H14Cl2N2O2/c1-17(8-9-5-3-4-6-12(9)19)14(20)11-7-10(15)13(16)18(11)2/h3-7,19H,8H2,1-2H3
InChIKeyQDLXJQJZTLWHET-UHFFFAOYSA-N
XLogP3.31
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide (CID 47290855) is 4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide is CN(Cc1ccccc1O)C(=O)c1cc(Cl)c(Cl)n1C.
What is the InChIKey of 4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide?
The InChIKey is QDLXJQJZTLWHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O2/c1-17(8-9-5-3-4-6-12(9)19)14(20)11-7-10(15)13(16)18(11)2/h3-7,19H,8H2,1-2H3.
What are the key properties of 4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide?
4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 313.18 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[(2-hydroxyphenyl)methyl]-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 47290855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).