(2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate

C12H12N2O3 — CID 91421363

IUPAC(2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate
SMILESC/N=C(/On1c(O)ccc1O)c1ccccc1
InChIInChI=1S/C12H12N2O3/c1-13-12(9-5-3-2-4-6-9)17-14-10(15)7-8-11(14)16/h2-8,15-16H,1H3/b13-12+
InChIKeyHTFMBDOCSKEZKE-OUKQBFOZSA-N
MW232.24 g/mol
LogP1.40
Rot. Bonds2

About (2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate

(2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate (PubChem CID 91421363) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate
PubChem CID91421363
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate
SMILESC/N=C(/On1c(O)ccc1O)c1ccccc1
InChIInChI=1S/C12H12N2O3/c1-13-12(9-5-3-2-4-6-9)17-14-10(15)7-8-11(14)16/h2-8,15-16H,1H3/b13-12+
InChIKeyHTFMBDOCSKEZKE-OUKQBFOZSA-N
XLogP1.40
TPSA66.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-methylbenzenecarboximidate
CID 519475
methoxysulfonyl N-methylbenzenecarboximidate
CID 151610098
[1-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxy-2-methylpropyl] benzoate
CID 91543114
(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate
CID 90708966
(2,5-dihydroxypyrrol-1-yl) 2,2-diphenylacetate
CID 123604144
methyl N-hydroxybenzenecarboximidate
CID 583889
(2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate
CID 90888627
1-ditert-butylphosphanyl-N-methyl-1-phenylmethanimine
CID 159340779
methyl N-[4-[[methoxy(phenyl)methylidene]amino]phenyl]benzenecarboximidate
CID 122577864
(2,5-dihydroxypyrrol-1-yl) phosphanylformate
CID 123415594
ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate
CID 15783640
ethene;N'-methylbenzenecarboximidamide
CID 142294327

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate (CID 91421363) is (2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate is C/N=C(/On1c(O)ccc1O)c1ccccc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate?
The InChIKey is HTFMBDOCSKEZKE-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-13-12(9-5-3-2-4-6-9)17-14-10(15)7-8-11(14)16/h2-8,15-16H,1H3/b13-12+.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate?
(2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate has a molecular weight of 232.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) N-methylbenzenecarboximidate is sourced from PubChem (CID 91421363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).