1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one

C10H11ClN2O — CID 103455576

IUPAC1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(Cl)cnc1N
InChIInChI=1S/C10H11ClN2O/c1-6(2)3-9(14)8-4-7(11)5-13-10(8)12/h3-5H,1-2H3,(H2,12,13)
InChIKeyQGTUVNIBYLJRFB-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.47
Rot. Bonds2

About 1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one

1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one (PubChem CID 103455576) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one
PubChem CID103455576
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(Cl)cnc1N
InChIInChI=1S/C10H11ClN2O/c1-6(2)3-9(14)8-4-7(11)5-13-10(8)12/h3-5H,1-2H3,(H2,12,13)
InChIKeyQGTUVNIBYLJRFB-UHFFFAOYSA-N
XLogP2.47
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-chloro-3-pyridinyl)-2-methylprop-2-en-1-one
CID 103446437
propan-2-yl 2-amino-5-chloropyridine-3-carboxylate
CID 133055462
1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-one
CID 114885060
1-(2-amino-5-chloro-3-pyridinyl)-2-chloro-2,2-difluoroethanone
CID 112574914
dicopper;bis(3,5-dichloropyridin-2-amine);tetraacetate
CID 139081158
1-(5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one
CID 130640099
1-(2-amino-5-chloro-3-pyridinyl)-2-ethylsulfanylethanone
CID 65131200
4-amino-1-(2-amino-5-chloro-3-pyridinyl)butan-1-one
CID 116553290
1-(2-amino-5-chloro-3-pyridinyl)-2-(dimethylamino)-2-methylbutan-1-one
CID 79062827
1-(2-amino-5-chloro-3-pyridinyl)-2-tert-butylsulfanylethanone
CID 65133698
(2-amino-5-chloro-3-pyridinyl)-(3,4-dichlorophenyl)methanone
CID 81492506
(2-amino-5-chloro-3-pyridinyl)-(1-methylpyrazol-3-yl)methanone
CID 65195804

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one (CID 103455576) is 1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cc(Cl)cnc1N.
What is the InChIKey of 1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one?
The InChIKey is QGTUVNIBYLJRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-6(2)3-9(14)8-4-7(11)5-13-10(8)12/h3-5H,1-2H3,(H2,12,13).
What are the key properties of 1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one?
1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one has a molecular weight of 210.66 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-chloro-3-pyridinyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 103455576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).