(E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one

C10H11ClN2O — CID 14786249

IUPAC(E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one
SMILESCC(=O)/C=C(\CCl)Nc1ccncc1
InChIInChI=1S/C10H11ClN2O/c1-8(14)6-10(7-11)13-9-2-4-12-5-3-9/h2-6H,7H2,1H3,(H,12,13)/b10-6+
InChIKeySOKIJQQMVZUSCW-UXBLZVDNSA-N
MW210.66 g/mol
LogP2.21
Rot. Bonds4

About (E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one

(E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one (PubChem CID 14786249) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is (E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one
PubChem CID14786249
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name(E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one
SMILESCC(=O)/C=C(\CCl)Nc1ccncc1
InChIInChI=1S/C10H11ClN2O/c1-8(14)6-10(7-11)13-9-2-4-12-5-3-9/h2-6H,7H2,1H3,(H,12,13)/b10-6+
InChIKeySOKIJQQMVZUSCW-UXBLZVDNSA-N
XLogP2.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-chloro-4-(pyridin-1-ium-4-ylamino)pent-3-en-2-one
CID 23239984
3-chloro-2,2-dimethyl-N-pyridin-4-ylpropanamide
CID 63680701
(Z)-3-(4-hydroxyanilino)-1-pyridin-4-ylpent-2-en-1-one
CID 5346383
4-(pyridin-4-ylamino)butan-2-one
CID 89125446
(Z)-4-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]anilino]pent-3-en-2-one
CID 7707922
N,2-dipyridin-4-ylacetamide
CID 110468100
methanol;N-pyridin-4-ylpyridine-4-carboxamide
CID 158472241
(Z)-2-(pyridin-4-ylamino)but-2-enedioic acid
CID 70107355
1-(2-aminoethyl)-3-pyridin-4-ylurea
CID 82503728
(2S)-2-hydroxy-N-pyridin-4-ylpropanamide
CID 130695584
(E)-4-methyl-N-pyridin-4-ylpent-2-enamide
CID 21135733
2,2,2-tribromo-N-pyridin-4-ylacetamide
CID 23576873

Frequently Asked Questions

What is the IUPAC name of (E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one?
The IUPAC name of (E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one (CID 14786249) is (E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one.
What is the SMILES notation for (E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one?
The canonical SMILES for (E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one is CC(=O)/C=C(\CCl)Nc1ccncc1.
What is the InChIKey of (E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one?
The InChIKey is SOKIJQQMVZUSCW-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-8(14)6-10(7-11)13-9-2-4-12-5-3-9/h2-6H,7H2,1H3,(H,12,13)/b10-6+.
What are the key properties of (E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one?
(E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one has a molecular weight of 210.66 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one is sourced from PubChem (CID 14786249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).