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

C15H17NO3 — CID 123618888

IUPAC4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1CCCn1c(O)ccc1O
InChIInChI=1S/C15H17NO3/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,2-3,8H2,1H3
InChIKeyZQRQRWDXFZBAAG-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.65
Rot. Bonds5

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

4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde (PubChem CID 123618888) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde
PubChem CID123618888
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1CCCn1c(O)ccc1O
InChIInChI=1S/C15H17NO3/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,2-3,8H2,1H3
InChIKeyZQRQRWDXFZBAAG-UHFFFAOYSA-N
XLogP2.65
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2,5-dihydroxypyrrol-1-yl)prop-1-ynyl]-3-methylbenzaldehyde
CID 123627280
4-(bromomethyl)-3-methylbenzaldehyde
CID 134217544
4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 123971235
4-(fluoromethylsulfanylmethyl)-3-methylbenzaldehyde
CID 138510701
3-methyl-4-(pyridin-4-ylmethyl)benzaldehyde
CID 81447720
4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxybenzaldehyde
CID 123539876
4-hydroxy-3-pentylbenzaldehyde
CID 57447727
1-[10-(2,5-dihydroxypyrrol-1-yl)decyl]pyrrole-2,5-diol
CID 54293191
1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde
CID 87879389
3-(5-formyl-2-methylphenyl)propanenitrile
CID 130839912
4-hydroxy-3-propylbenzaldehyde
CID 57447725
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde?
The IUPAC name of 4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde (CID 123618888) is 4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde is Cc1cc(C=O)ccc1CCCn1c(O)ccc1O.
What is the InChIKey of 4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde?
The InChIKey is ZQRQRWDXFZBAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/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,2-3,8H2,1H3.
What are the key properties of 4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde?
4-[3-(2,5-dihydroxypyrrol-1-yl)propyl]-3-methylbenzaldehyde has a molecular weight of 259.31 g/mol, XLogP of 2.65, 5 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)propyl]-3-methylbenzaldehyde is sourced from PubChem (CID 123618888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).