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

C15H16BrN3O3 — CID 122607800

IUPAC5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1[nH]c(CN)c(-c2ccc(CO)c(CO)c2CO)c1Br
InChIInChI=1S/C15H16BrN3O3/c16-15-13(4-18)19-12(3-17)14(15)9-2-1-8(5-20)10(6-21)11(9)7-22/h1-2,19-22H,3,5-7,17H2
InChIKeyZOIPGIPWTWOFGL-UHFFFAOYSA-N
MW366.22 g/mol
LogP1.25
Rot. Bonds5

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

5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile (PubChem CID 122607800) has the molecular formula C15H16BrN3O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
PubChem CID122607800
Molecular FormulaC15H16BrN3O3
Molecular Weight366.22 g/mol
Exact Mass365.04
IUPAC Name5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
SMILESN#Cc1[nH]c(CN)c(-c2ccc(CO)c(CO)c2CO)c1Br
InChIInChI=1S/C15H16BrN3O3/c16-15-13(4-18)19-12(3-17)14(15)9-2-1-8(5-20)10(6-21)11(9)7-22/h1-2,19-22H,3,5-7,17H2
InChIKeyZOIPGIPWTWOFGL-UHFFFAOYSA-N
XLogP1.25
TPSA126.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 51.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607808
3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 122607865
5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 122608101
5-(aminomethyl)-3-(hydroxymethyl)-4-(2,3,4-trimethylphenyl)-1H-pyrrole-2-carbonitrile
CID 144808476
5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 122608083
ethyl 3-bromo-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607936
propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607799
5-(aminomethyl)-3-cyclopropyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607973
methyl 5-(aminomethyl)-3-prop-2-enyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607965
carbon dioxide;propyl 3-bromo-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 157061748
[4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol
CID 137082560
propyl 5-[(2-aminoethylamino)methyl]-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607872

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The IUPAC name of 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile (CID 122607800) is 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile is N#Cc1[nH]c(CN)c(-c2ccc(CO)c(CO)c2CO)c1Br.
What is the InChIKey of 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
The InChIKey is ZOIPGIPWTWOFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3/c16-15-13(4-18)19-12(3-17)14(15)9-2-1-8(5-20)10(6-21)11(9)7-22/h1-2,19-22H,3,5-7,17H2.
What are the key properties of 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile?
5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile has a molecular weight of 366.22 g/mol, XLogP of 1.25, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 122607800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).