(Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal

C9H9N3O3 — CID 135940584

IUPAC(Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal
SMILESCn1ccc(/N=C/C(C=O)=C/O)nc1=O
InChIInChI=1S/C9H9N3O3/c1-12-3-2-8(11-9(12)15)10-4-7(5-13)6-14/h2-6,13H,1H3/b7-5-,10-4+
InChIKeyFUCHQYOQAXSSRK-ACUVPTBSSA-N
MW207.19 g/mol
LogP0.12
Rot. Bonds3

About (Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal

(Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal (PubChem CID 135940584) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal
PubChem CID135940584
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name(Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal
SMILESCn1ccc(/N=C/C(C=O)=C/O)nc1=O
InChIInChI=1S/C9H9N3O3/c1-12-3-2-8(11-9(12)15)10-4-7(5-13)6-14/h2-6,13H,1H3/b7-5-,10-4+
InChIKeyFUCHQYOQAXSSRK-ACUVPTBSSA-N
XLogP0.12
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal?
The IUPAC name of (Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal (CID 135940584) is (Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal.
What is the SMILES notation for (Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal?
The canonical SMILES for (Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal is Cn1ccc(/N=C/C(C=O)=C/O)nc1=O.
What is the InChIKey of (Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal?
The InChIKey is FUCHQYOQAXSSRK-ACUVPTBSSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-12-3-2-8(11-9(12)15)10-4-7(5-13)6-14/h2-6,13H,1H3/b7-5-,10-4+.
What are the key properties of (Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal?
(Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal has a molecular weight of 207.19 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-[(1-methyl-2-oxopyrimidin-4-yl)iminomethyl]prop-2-enal is sourced from PubChem (CID 135940584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).