4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde

C15H13NO3 — CID 123627280

IUPAC4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1C#CCn1c(O)ccc1O
InChIInChI=1S/C15H13NO3/c1-11-9-12(10-17)4-5-13(11)3-2-8-16-14(18)6-7-15(16)19/h4-7,9-10,18-19H,8H2,1H3
InChIKeyQYNZBIBCRIMJMQ-UHFFFAOYSA-N
MW255.27 g/mol
LogP2.07
Rot. Bonds2

About 4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde

4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde (PubChem CID 123627280) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde
PubChem CID123627280
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1C#CCn1c(O)ccc1O
InChIInChI=1S/C15H13NO3/c1-11-9-12(10-17)4-5-13(11)3-2-8-16-14(18)6-7-15(16)19/h4-7,9-10,18-19H,8H2,1H3
InChIKeyQYNZBIBCRIMJMQ-UHFFFAOYSA-N
XLogP2.07
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde
CID 123618888
3-methoxy-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde;3-methyl-4-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-1-ynyl]benzaldehyde
CID 162199997
4-ethynyl-3-methylbenzaldehyde
CID 20668704
4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 123971235
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
CID 170465153
3-tert-butyl-4-methylbenzaldehyde
CID 82644204
4-chloro-3-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 169484924
3-[4-(hydroxymethyl)-2-methylphenyl]prop-2-yn-1-ol
CID 169484952
CID 142080212
CID 142080212
4-(bromomethyl)-3-methylbenzaldehyde
CID 134217544
N-(4-formyl-2-methylphenyl)formamide
CID 144615218
3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464193

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde?
The IUPAC name of 4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde (CID 123627280) is 4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde is Cc1cc(C=O)ccc1C#CCn1c(O)ccc1O.
What is the InChIKey of 4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde?
The InChIKey is QYNZBIBCRIMJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-11-9-12(10-17)4-5-13(11)3-2-8-16-14(18)6-7-15(16)19/h4-7,9-10,18-19H,8H2,1H3.
What are the key properties of 4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde?
4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde has a molecular weight of 255.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde is sourced from PubChem (CID 123627280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).