3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile

C16H18ClN3O3 — CID 122607865

IUPAC3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
SMILESCNCc1[nH]c(C#N)c(Cl)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C16H18ClN3O3/c1-19-5-14-15(16(17)13(4-18)20-14)10-3-2-9(6-21)11(7-22)12(10)8-23/h2-3,19-23H,5-8H2,1H3
InChIKeyHALADJGNKODZHO-UHFFFAOYSA-N
MW335.79 g/mol
LogP1.40
Rot. Bonds6

About 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile

3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile (PubChem CID 122607865) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
PubChem CID122607865
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
SMILESCNCc1[nH]c(C#N)c(Cl)c1-c1ccc(CO)c(CO)c1CO
InChIInChI=1S/C16H18ClN3O3/c1-19-5-14-15(16(17)13(4-18)20-14)10-3-2-9(6-21)11(7-22)12(10)8-23/h2-3,19-23H,5-8H2,1H3
InChIKeyHALADJGNKODZHO-UHFFFAOYSA-N
XLogP1.40
TPSA112.30 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 160877338
N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide
CID 122607911
5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 122607800
ethene;3-(hydroxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 159001696
3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile
CID 122608154
carbon dioxide;ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 158988515
ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607936
carbon dioxide;methyl 5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 162019898
ethyl 3-chloro-5-[(2-hydroxyethylamino)methyl]-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607877
ethyl 3-(methoxymethyl)-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607979
5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607876
5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 122608101

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile (CID 122607865) is 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile is CNCc1[nH]c(C#N)c(Cl)c1-c1ccc(CO)c(CO)c1CO.
What is the InChIKey of 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is HALADJGNKODZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-19-5-14-15(16(17)13(4-18)20-14)10-3-2-9(6-21)11(7-22)12(10)8-23/h2-3,19-23H,5-8H2,1H3.
What are the key properties of 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 335.79 g/mol, XLogP of 1.40, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 122607865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).