3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal

C8H7ClN2O — CID 169458774

IUPAC3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal
SMILESNc1ccc(Cl)nc1C=CC=O
InChIInChI=1S/C8H7ClN2O/c9-8-4-3-6(10)7(11-8)2-1-5-12/h1-5H,10H2
InChIKeyZYGIULKLCLDEQA-UHFFFAOYSA-N
MW182.61 g/mol
LogP1.53
Rot. Bonds2

About 3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal

3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal (PubChem CID 169458774) has the molecular formula C8H7ClN2O and a molecular weight of 182.61 g/mol. Its IUPAC name is 3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal.

Molecular Properties

Compound Name3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal
PubChem CID169458774
Molecular FormulaC8H7ClN2O
Molecular Weight182.61 g/mol
Exact Mass182.02
IUPAC Name3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal
SMILESNc1ccc(Cl)nc1C=CC=O
InChIInChI=1S/C8H7ClN2O/c9-8-4-3-6(10)7(11-8)2-1-5-12/h1-5H,10H2
InChIKeyZYGIULKLCLDEQA-UHFFFAOYSA-N
XLogP1.53
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal?
The IUPAC name of 3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal (CID 169458774) is 3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal.
What is the SMILES notation for 3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal?
The canonical SMILES for 3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal is Nc1ccc(Cl)nc1C=CC=O.
What is the InChIKey of 3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal?
The InChIKey is ZYGIULKLCLDEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O/c9-8-4-3-6(10)7(11-8)2-1-5-12/h1-5H,10H2.
What are the key properties of 3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal?
3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal has a molecular weight of 182.61 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-6-chloro-2-pyridinyl)prop-2-enal is sourced from PubChem (CID 169458774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).