2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide

C16H15N3O5 — CID 11267472

IUPAC2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide
SMILESCn1cc(C(=O)c2ccccc2)cc1C=C(C(=O)NO)C(=O)NO
InChIInChI=1S/C16H15N3O5/c1-19-9-11(14(20)10-5-3-2-4-6-10)7-12(19)8-13(15(21)17-23)16(22)18-24/h2-9,23-24H,1H3,(H,17,21)(H,18,22)
InChIKeyPOQITYXUSHWSAW-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.65
Rot. Bonds5

About 2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide

2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide (PubChem CID 11267472) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide.

Molecular Properties

Compound Name2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide
PubChem CID11267472
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide
SMILESCn1cc(C(=O)c2ccccc2)cc1C=C(C(=O)NO)C(=O)NO
InChIInChI=1S/C16H15N3O5/c1-19-9-11(14(20)10-5-3-2-4-6-10)7-12(19)8-13(15(21)17-23)16(22)18-24/h2-9,23-24H,1H3,(H,17,21)(H,18,22)
InChIKeyPOQITYXUSHWSAW-UHFFFAOYSA-N
XLogP0.65
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-hydroxyprop-2-enamide
CID 5278571
(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)-N-methoxyprop-2-enamide
CID 11808211
(E)-3-(4-benzoyl-1-methylpyrrol-2-yl)prop-2-enimidamide
CID 11139651
(E)-N-hydroxy-3-[1-methyl-4-[(E)-2-methyl-3-oxo-3-phenylprop-1-enyl]pyrrol-2-yl]prop-2-enamide
CID 11232139
methyl 2-amino-3-(4-benzoyl-1-methylpyrrol-2-yl)propanoate
CID 170883356
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
CID 3728632
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
bis(diphenylmethanone);dihydrochloride
CID 69107757
diphenylmethanone;gold
CID 174931146

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide?
The IUPAC name of 2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide (CID 11267472) is 2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide.
What is the SMILES notation for 2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide?
The canonical SMILES for 2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide is Cn1cc(C(=O)c2ccccc2)cc1C=C(C(=O)NO)C(=O)NO.
What is the InChIKey of 2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide?
The InChIKey is POQITYXUSHWSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-19-9-11(14(20)10-5-3-2-4-6-10)7-12(19)8-13(15(21)17-23)16(22)18-24/h2-9,23-24H,1H3,(H,17,21)(H,18,22).
What are the key properties of 2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide?
2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide has a molecular weight of 329.31 g/mol, XLogP of 0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzoyl-1-methylpyrrol-2-yl)methylidene]-N,N'-dihydroxypropanediamide is sourced from PubChem (CID 11267472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).