(E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one

C16H15ClN2O — CID 118001497

IUPAC(E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cccnc1Nc1ccc(Cl)cc1C
InChIInChI=1S/C16H15ClN2O/c1-11-10-14(17)7-8-15(11)19-16-13(4-3-9-18-16)6-5-12(2)20/h3-10H,1-2H3,(H,18,19)/b6-5+
InChIKeyFRGAQQSNBVXAHR-AATRIKPKSA-N
MW286.76 g/mol
LogP4.39
Rot. Bonds4

About (E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one

(E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one (PubChem CID 118001497) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is (E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one
PubChem CID118001497
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name(E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1cccnc1Nc1ccc(Cl)cc1C
InChIInChI=1S/C16H15ClN2O/c1-11-10-14(17)7-8-15(11)19-16-13(4-3-9-18-16)6-5-12(2)20/h3-10H,1-2H3,(H,18,19)/b6-5+
InChIKeyFRGAQQSNBVXAHR-AATRIKPKSA-N
XLogP4.39
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.39
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

2-(4-chloro-2-methylanilino)pyridine-3-carboxamide
CID 901918
[2-(4-chloro-2-methylanilino)-3-pyridinyl]methanol
CID 82087006
2-N-(5-chloro-2-methylphenyl)pyridine-2,3-diamine
CID 28846305
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
5-chloro-6-(4-chloro-2-methylanilino)pyridine-3-carboxylic acid
CID 114256027
(E)-3-(4-chloro-2-methylphenyl)-N-hydroxyprop-2-enamide
CID 24860349
(E)-N-(2-acetamido-4,5-dichlorophenyl)-3-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]prop-2-enamide
CID 168818961
1-[4-[[5-amino-6-(4-chloro-2-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22546451
1-(4-chloro-2-methylphenyl)-3-quinolin-8-ylurea
CID 108991844
2-(5-chloro-2-fluoroanilino)pyridine-3-carboxamide
CID 165177944
1-[2-(5-chloro-2-methoxyanilino)-3-pyridinyl]prop-2-en-1-one
CID 178064932
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one?
The IUPAC name of (E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one (CID 118001497) is (E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one is CC(=O)/C=C/c1cccnc1Nc1ccc(Cl)cc1C.
What is the InChIKey of (E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one?
The InChIKey is FRGAQQSNBVXAHR-AATRIKPKSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-11-10-14(17)7-8-15(11)19-16-13(4-3-9-18-16)6-5-12(2)20/h3-10H,1-2H3,(H,18,19)/b6-5+.
What are the key properties of (E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one?
(E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one has a molecular weight of 286.76 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(4-chloro-2-methylanilino)-3-pyridinyl]but-3-en-2-one is sourced from PubChem (CID 118001497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).