3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile

C14H12Cl2N2O4 — CID 122608154

IUPAC3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile
SMILESN#Cc1c(Cl)c(-c2ccc(CO)c(CO)c2CO)c(Cl)n1O
InChIInChI=1S/C14H12Cl2N2O4/c15-13-11(3-17)18(22)14(16)12(13)8-2-1-7(4-19)9(5-20)10(8)6-21/h1-2,19-22H,4-6H2
InChIKeyODVJUAHMSQLRBP-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.05
Rot. Bonds4

About 3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile

3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile (PubChem CID 122608154) has the molecular formula C14H12Cl2N2O4 and a molecular weight of 343.17 g/mol. Its IUPAC name is 3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile
PubChem CID122608154
Molecular FormulaC14H12Cl2N2O4
Molecular Weight343.17 g/mol
Exact Mass342.02
IUPAC Name3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile
SMILESN#Cc1c(Cl)c(-c2ccc(CO)c(CO)c2CO)c(Cl)n1O
InChIInChI=1S/C14H12Cl2N2O4/c15-13-11(3-17)18(22)14(16)12(13)8-2-1-7(4-19)9(5-20)10(8)6-21/h1-2,19-22H,4-6H2
InChIKeyODVJUAHMSQLRBP-UHFFFAOYSA-N
XLogP2.05
TPSA109.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 122607865
5-(aminomethyl)-3-bromo-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 122607800
N-[[4-chloro-5-cyano-3-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrol-2-yl]methyl]-1H-imidazole-2-carboxamide
CID 122607911
5-(2-aminoethyl)-3-ethenyl-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 122608101
5-(2-aminoethyl)-3-(cyclopropanecarbonyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 122608083
5-amino-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607815
carbon dioxide;methyl 3-chloro-5-(methylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 160877338
3-chloro-5-(propylamino)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607824
carbon dioxide;ethyl 3-chloro-5-(ethylaminomethyl)-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 158988515
5-[(2-aminoethylamino)methyl]-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylic acid
CID 122607876
propyl 5-(aminomethyl)-3-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122607799
ethyl 3-bromo-5-chloro-4-[2,3,4-tris(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 122608132

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile?
The IUPAC name of 3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile (CID 122608154) is 3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile?
The canonical SMILES for 3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile is N#Cc1c(Cl)c(-c2ccc(CO)c(CO)c2CO)c(Cl)n1O.
What is the InChIKey of 3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile?
The InChIKey is ODVJUAHMSQLRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O4/c15-13-11(3-17)18(22)14(16)12(13)8-2-1-7(4-19)9(5-20)10(8)6-21/h1-2,19-22H,4-6H2.
What are the key properties of 3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile?
3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile has a molecular weight of 343.17 g/mol, XLogP of 2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-1-hydroxy-4-[2,3,4-tris(hydroxymethyl)phenyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 122608154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).