3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile

C17H19N3O5 — CID 137060322

IUPAC3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
SMILESCON=Cc1[nH]c(C#N)c(CO)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C17H19N3O5/c1-22-14-6-5-10(16(23-2)17(14)24-3)15-11(9-21)12(7-18)20-13(15)8-19-25-4/h5-6,8,20-21H,9H2,1-4H3
InChIKeyDXDNEBTZEYBMQG-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.05
Rot. Bonds7

About 3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile

3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile (PubChem CID 137060322) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
PubChem CID137060322
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
SMILESCON=Cc1[nH]c(C#N)c(CO)c1-c1ccc(OC)c(OC)c1OC
InChIInChI=1S/C17H19N3O5/c1-22-14-6-5-10(16(23-2)17(14)24-3)15-11(9-21)12(7-18)20-13(15)8-19-25-4/h5-6,8,20-21H,9H2,1-4H3
InChIKeyDXDNEBTZEYBMQG-UHFFFAOYSA-N
XLogP2.05
TPSA109.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-5-[(E)-methoxyiminomethyl]-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 136948462
5-[(E)-methoxyiminomethyl]-3-prop-2-enyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 136948472
3-acetyl-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 137037401
methyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137308073
ethyl 5-[(E)-methoxyiminomethyl]-3-prop-1-en-2-yl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137308075
methyl 3-[cyclopropyl(hydroxy)methyl]-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137117916
3-(difluoromethyl)-5-(propylaminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile
CID 134419834
5-(2-aminoethyl)-3-(methoxymethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 134419938
2-oxo-2-[4-(2,3,4-trimethoxyphenyl)phenyl]acetaldehyde
CID 39233741
(E)-2-formyl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 88796286
3-bromo-5-ethenyl-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 144808547
2-amino-6-methoxy-4-(2,3,4-trimethoxyphenyl)pyridine-3,5-dicarbonitrile
CID 6491035

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile?
The IUPAC name of 3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile (CID 137060322) is 3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile.
What is the SMILES notation for 3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile?
The canonical SMILES for 3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile is CON=Cc1[nH]c(C#N)c(CO)c1-c1ccc(OC)c(OC)c1OC.
What is the InChIKey of 3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile?
The InChIKey is DXDNEBTZEYBMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-22-14-6-5-10(16(23-2)17(14)24-3)15-11(9-21)12(7-18)20-13(15)8-19-25-4/h5-6,8,20-21H,9H2,1-4H3.
What are the key properties of 3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile?
3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile has a molecular weight of 345.36 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-(methoxyiminomethyl)-4-(2,3,4-trimethoxyphenyl)-1H-pyrrole-2-carbonitrile is sourced from PubChem (CID 137060322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).