(E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal

C9H8N2O2 — CID 137178791

IUPAC(E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal
SMILESO=CC(/C=N/c1ccncc1)=C/O
InChIInChI=1S/C9H8N2O2/c12-6-8(7-13)5-11-9-1-3-10-4-2-9/h1-7,12H/b8-6+,11-5+
InChIKeyIZSMXQQZEAHVLV-HWWSVQRBSA-N
MW176.17 g/mol
LogP1.42
Rot. Bonds3

About (E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal

(E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal (PubChem CID 137178791) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is (E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal
PubChem CID137178791
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name(E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal
SMILESO=CC(/C=N/c1ccncc1)=C/O
InChIInChI=1S/C9H8N2O2/c12-6-8(7-13)5-11-9-1-3-10-4-2-9/h1-7,12H/b8-6+,11-5+
InChIKeyIZSMXQQZEAHVLV-HWWSVQRBSA-N
XLogP1.42
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(pyridin-4-yliminomethyl)benzaldehyde
CID 170984117
N,N-dimethyl-N'-pyridin-4-ylmethanimidamide
CID 28493
formic acid;4-methylpyridine
CID 162172361
2-phenylimino-N'-(pyridin-4-ylmethyl)acetohydrazide
CID 91233246
formic acid;4-phenylpyridine
CID 162013415
4-tert-butylpyridine;formic acid
CID 174881162
1,4-diimino-7-pyridin-4-yliminoheptane-3,5-dione
CID 91298642
3-hydroxy-2-phenyldiazenyl-1-pyridin-4-ylprop-2-en-1-one
CID 135414768
(E)-3-hydroxy-2-phenyldiazenyl-1-pyridin-4-ylprop-2-en-1-one
CID 135733093
2-(4-chlorophenyl)imino-N'-(pyridin-4-ylmethyl)acetohydrazide
CID 91174141
N-(pyridin-4-ylmethylidene)hydroxylamine
CID 159045467
2-oxo-N-(pyridin-4-ylmethyl)acetamide
CID 88952293

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal?
The IUPAC name of (E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal (CID 137178791) is (E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal.
What is the SMILES notation for (E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal?
The canonical SMILES for (E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal is O=CC(/C=N/c1ccncc1)=C/O.
What is the InChIKey of (E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal?
The InChIKey is IZSMXQQZEAHVLV-HWWSVQRBSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-6-8(7-13)5-11-9-1-3-10-4-2-9/h1-7,12H/b8-6+,11-5+.
What are the key properties of (E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal?
(E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal has a molecular weight of 176.17 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enal is sourced from PubChem (CID 137178791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).