(3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one

C11H11ClN2O — CID 123193235

IUPAC(3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one
SMILESC=C(Cl)/C=C(\C(C)=O)c1ccnc(N)c1
InChIInChI=1S/C11H11ClN2O/c1-7(12)5-10(8(2)15)9-3-4-14-11(13)6-9/h3-6H,1H2,2H3,(H2,13,14)/b10-5+
InChIKeyJLDSOZPBUNMJTH-BJMVGYQFSA-N
MW222.67 g/mol
LogP2.39
Rot. Bonds3

About (3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one

(3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one (PubChem CID 123193235) has the molecular formula C11H11ClN2O and a molecular weight of 222.67 g/mol. Its IUPAC name is (3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one
PubChem CID123193235
Molecular FormulaC11H11ClN2O
Molecular Weight222.67 g/mol
Exact Mass222.06
IUPAC Name(3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one
SMILESC=C(Cl)/C=C(\C(C)=O)c1ccnc(N)c1
InChIInChI=1S/C11H11ClN2O/c1-7(12)5-10(8(2)15)9-3-4-14-11(13)6-9/h3-6H,1H2,2H3,(H2,13,14)/b10-5+
InChIKeyJLDSOZPBUNMJTH-BJMVGYQFSA-N
XLogP2.39
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one?
The IUPAC name of (3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one (CID 123193235) is (3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one.
What is the SMILES notation for (3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one?
The canonical SMILES for (3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one is C=C(Cl)/C=C(\C(C)=O)c1ccnc(N)c1.
What is the InChIKey of (3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one?
The InChIKey is JLDSOZPBUNMJTH-BJMVGYQFSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-7(12)5-10(8(2)15)9-3-4-14-11(13)6-9/h3-6H,1H2,2H3,(H2,13,14)/b10-5+.
What are the key properties of (3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one?
(3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one has a molecular weight of 222.67 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(2-amino-4-pyridinyl)-5-chlorohexa-3,5-dien-2-one is sourced from PubChem (CID 123193235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).