2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide

C18H15N3O4 — CID 135607736

IUPAC2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1ccccc1-n1cccc1
InChIInChI=1S/C18H15N3O4/c22-15-8-7-12(16(23)17(15)24)11-19-20-18(25)13-5-1-2-6-14(13)21-9-3-4-10-21/h1-11,22-24H,(H,20,25)/b19-11+
InChIKeyVDTVFUVTFYHNGO-YBFXNURJSA-N
MW337.34 g/mol
LogP2.36
Rot. Bonds4

About 2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide

2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (PubChem CID 135607736) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is 2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
PubChem CID135607736
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1ccccc1-n1cccc1
InChIInChI=1S/C18H15N3O4/c22-15-8-7-12(16(23)17(15)24)11-19-20-18(25)13-5-1-2-6-14(13)21-9-3-4-10-21/h1-11,22-24H,(H,20,25)/b19-11+
InChIKeyVDTVFUVTFYHNGO-YBFXNURJSA-N
XLogP2.36
TPSA107.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trihydroxy-N'-[(1E)-pyridin-3-ylmethylene]benzohydrazide
CID 9615897
(E)-N'-(2,4-dihydroxybenzylidene)nicotinohydrazide
CID 135488764
N''-[(E)-(2,3-dihydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2,5-dimethyl-1-phenyl-3-pyrrolecarbohydrazide
CID 135520062
N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(1H-pyrrol-1-yl)benzohydrazide
CID 135640944
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-pyrrol-1-ylbenzamide
CID 2321877
N'-[(E)-(3,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide
CID 135478299
N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135683429
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
CID 136286713
3,4,5-trihydroxy-N-[(Z)-1-pyridin-2-ylethylideneamino]benzamide
CID 171351663
acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate
CID 136504129
N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 135676271
N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 137133432

Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The IUPAC name of 2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide (CID 135607736) is 2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccccc1-n1cccc1.
What is the InChIKey of 2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
The InChIKey is VDTVFUVTFYHNGO-YBFXNURJSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-15-8-7-12(16(23)17(15)24)11-19-20-18(25)13-5-1-2-6-14(13)21-9-3-4-10-21/h1-11,22-24H,(H,20,25)/b19-11+.
What are the key properties of 2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide?
2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide has a molecular weight of 337.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 135607736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).