3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one

C12H13ClN2O3 — CID 137235165

IUPAC3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one
SMILESCOc1ccc(Cl)cc1/N=N/C(C(C)=O)=C(C)O
InChIInChI=1S/C12H13ClN2O3/c1-7(16)12(8(2)17)15-14-10-6-9(13)4-5-11(10)18-3/h4-6,16H,1-3H3/b12-7?,15-14+
InChIKeyREDSMFOMOWJKAU-CDZZSBIHSA-N
MW268.70 g/mol
LogP3.81
Rot. Bonds4

About 3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one

3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one (PubChem CID 137235165) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one
PubChem CID137235165
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one
SMILESCOc1ccc(Cl)cc1/N=N/C(C(C)=O)=C(C)O
InChIInChI=1S/C12H13ClN2O3/c1-7(16)12(8(2)17)15-14-10-6-9(13)4-5-11(10)18-3/h4-6,16H,1-3H3/b12-7?,15-14+
InChIKeyREDSMFOMOWJKAU-CDZZSBIHSA-N
XLogP3.81
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[(3-chlorophenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135868221
5-chloro-2-methoxybenzoate
CID 6933314
2-[[5-(2-aminoethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
CID 152776775
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
(Z)-4-hydroxy-3-[[3-[[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]diazenyl]pent-3-en-2-one
CID 177384143
N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
CID 172839336
3-hydroxy-4-[[(E)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]benzoic acid
CID 177428286
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
(5-chloro-2-methoxyphenyl)hydrazine;oxalic acid
CID 175007834
(Z)-3-[[2-chloro-4-[[3-chloro-4-[[(Z)-1-(4-chloro-2,5-dimethoxyphenyl)-2-hydroxy-4-oxopent-2-en-3-yl]diazenyl]phenyl]methyl]phenyl]diazenyl]-5-(4-chloro-2,5-dimethoxyphenyl)-4-hydroxypent-3-en-2-one
CID 135984881
(Z)-2-[[5-[(3-bromo-4-methoxyphenyl)sulfamoyl]-2-chlorophenyl]diazenyl]-3-hydroxybut-2-enamide
CID 135675564
(5-chloro-2-methoxyphenyl)sulfanylformic acid
CID 117033458

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one (CID 137235165) is 3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one is COc1ccc(Cl)cc1/N=N/C(C(C)=O)=C(C)O.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one?
The InChIKey is REDSMFOMOWJKAU-CDZZSBIHSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7(16)12(8(2)17)15-14-10-6-9(13)4-5-11(10)18-3/h4-6,16H,1-3H3/b12-7?,15-14+.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one?
3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one has a molecular weight of 268.70 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)diazenyl]-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 137235165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).