4-(3-amino-5-methyl-2-pyridinyl)but-3-enal

C10H12N2O — CID 170481520

IUPAC4-(3-amino-5-methyl-2-pyridinyl)but-3-enal
SMILESCc1cnc(C=CCC=O)c(N)c1
InChIInChI=1S/C10H12N2O/c1-8-6-9(11)10(12-7-8)4-2-3-5-13/h2,4-7H,3,11H2,1H3
InChIKeyRGHIQVVWKCMDGZ-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.57
Rot. Bonds3

About 4-(3-amino-5-methyl-2-pyridinyl)but-3-enal

4-(3-amino-5-methyl-2-pyridinyl)but-3-enal (PubChem CID 170481520) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-(3-amino-5-methyl-2-pyridinyl)but-3-enal.

Molecular Properties

Compound Name4-(3-amino-5-methyl-2-pyridinyl)but-3-enal
PubChem CID170481520
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name4-(3-amino-5-methyl-2-pyridinyl)but-3-enal
SMILESCc1cnc(C=CCC=O)c(N)c1
InChIInChI=1S/C10H12N2O/c1-8-6-9(11)10(12-7-8)4-2-3-5-13/h2,4-7H,3,11H2,1H3
InChIKeyRGHIQVVWKCMDGZ-UHFFFAOYSA-N
XLogP1.57
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-methyl-2-pyridinyl)but-3-enal?
The IUPAC name of 4-(3-amino-5-methyl-2-pyridinyl)but-3-enal (CID 170481520) is 4-(3-amino-5-methyl-2-pyridinyl)but-3-enal.
What is the SMILES notation for 4-(3-amino-5-methyl-2-pyridinyl)but-3-enal?
The canonical SMILES for 4-(3-amino-5-methyl-2-pyridinyl)but-3-enal is Cc1cnc(C=CCC=O)c(N)c1.
What is the InChIKey of 4-(3-amino-5-methyl-2-pyridinyl)but-3-enal?
The InChIKey is RGHIQVVWKCMDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-8-6-9(11)10(12-7-8)4-2-3-5-13/h2,4-7H,3,11H2,1H3.
What are the key properties of 4-(3-amino-5-methyl-2-pyridinyl)but-3-enal?
4-(3-amino-5-methyl-2-pyridinyl)but-3-enal has a molecular weight of 176.22 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-methyl-2-pyridinyl)but-3-enal is sourced from PubChem (CID 170481520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).