(2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde

C13H12N2O3 — CID 129207583

IUPAC(2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde
SMILESC/C=c1\c(=O)n(-c2ccccc2O)[nH]\c1=C\C=O
InChIInChI=1S/C13H12N2O3/c1-2-9-10(7-8-16)14-15(13(9)18)11-5-3-4-6-12(11)17/h2-8,14,17H,1H3/b9-2-,10-7+
InChIKeyBMIGBEVQTPPFES-HVINDJFASA-N
MW244.25 g/mol
LogP-0.35
Rot. Bonds2

About (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde

(2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde (PubChem CID 129207583) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde
PubChem CID129207583
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name(2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde
SMILESC/C=c1\c(=O)n(-c2ccccc2O)[nH]\c1=C\C=O
InChIInChI=1S/C13H12N2O3/c1-2-9-10(7-8-16)14-15(13(9)18)11-5-3-4-6-12(11)17/h2-8,14,17H,1H3/b9-2-,10-7+
InChIKeyBMIGBEVQTPPFES-HVINDJFASA-N
XLogP-0.35
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde?
The IUPAC name of (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde (CID 129207583) is (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde.
What is the SMILES notation for (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde?
The canonical SMILES for (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde is C/C=c1\c(=O)n(-c2ccccc2O)[nH]\c1=C\C=O.
What is the InChIKey of (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde?
The InChIKey is BMIGBEVQTPPFES-HVINDJFASA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-9-10(7-8-16)14-15(13(9)18)11-5-3-4-6-12(11)17/h2-8,14,17H,1H3/b9-2-,10-7+.
What are the key properties of (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde?
(2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde has a molecular weight of 244.25 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde is sourced from PubChem (CID 129207583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).