(E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one

C12H15NO2 — CID 177457771

IUPAC(E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one
SMILESCC(=O)/C=C(\C)Nc1cc(C)ccc1O
InChIInChI=1S/C12H15NO2/c1-8-4-5-12(15)11(6-8)13-9(2)7-10(3)14/h4-7,13,15H,1-3H3/b9-7+
InChIKeyMVILHUZCYXXHHT-VQHVLOKHSA-N
MW205.26 g/mol
LogP2.61
Rot. Bonds3

About (E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one

(E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one (PubChem CID 177457771) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one
PubChem CID177457771
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one
SMILESCC(=O)/C=C(\C)Nc1cc(C)ccc1O
InChIInChI=1S/C12H15NO2/c1-8-4-5-12(15)11(6-8)13-9(2)7-10(3)14/h4-7,13,15H,1-3H3/b9-7+
InChIKeyMVILHUZCYXXHHT-VQHVLOKHSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one
CID 139061491
2-amino-N-(2-hydroxy-5-methylphenyl)propanamide;hydrochloride
CID 159728581
methyl 3-(2-hydroxy-5-methylanilino)-3-oxopropanoate
CID 53375446
methyl 3-(2-methoxy-5-methylanilino)but-2-enoate
CID 156769346
5-(2-hydroxy-5-methylanilino)-5-oxopentanoate
CID 7162461
N-(2-hydroxy-5-methylphenyl)-N'-propan-2-yloxamide
CID 108503273
N'-hydroxy-N-(2-hydroxy-5-methylphenyl)butanediamide
CID 87750237
1-(2-hydroxy-5-methylphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]urea
CID 108907333
(E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one
CID 177486679
N-(2-hydroxy-5-methylphenyl)cyclopentanecarboxamide
CID 1234653
(Z)-4-[4-[[(Z)-4-oxopent-2-en-2-yl]amino]anilino]pent-3-en-2-one
CID 7707922
(E)-1-(4-chlorophenyl)-3-(2,5-dimethylanilino)but-2-en-1-one
CID 39346936

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one?
The IUPAC name of (E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one (CID 177457771) is (E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one.
What is the SMILES notation for (E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one?
The canonical SMILES for (E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one is CC(=O)/C=C(\C)Nc1cc(C)ccc1O.
What is the InChIKey of (E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one?
The InChIKey is MVILHUZCYXXHHT-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-4-5-12(15)11(6-8)13-9(2)7-10(3)14/h4-7,13,15H,1-3H3/b9-7+.
What are the key properties of (E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one?
(E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one has a molecular weight of 205.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one is sourced from PubChem (CID 177457771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).