methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate

C12H14N2O3 — CID 135448457

IUPACmethyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
SMILESCC/C(O)=C(/N=N/c1ccccc1)C(=O)OC
InChIInChI=1S/C12H14N2O3/c1-3-10(15)11(12(16)17-2)14-13-9-7-5-4-6-8-9/h4-8,15H,3H2,1-2H3/b11-10-,14-13+
InChIKeyPNJNOGXCCYGAOS-SEGPTZFDSA-N
MW234.26 g/mol
LogP3.12
Rot. Bonds4

About methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate

methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate (PubChem CID 135448457) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
PubChem CID135448457
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Namemethyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
SMILESCC/C(O)=C(/N=N/c1ccccc1)C(=O)OC
InChIInChI=1S/C12H14N2O3/c1-3-10(15)11(12(16)17-2)14-13-9-7-5-4-6-8-9/h4-8,15H,3H2,1-2H3/b11-10-,14-13+
InChIKeyPNJNOGXCCYGAOS-SEGPTZFDSA-N
XLogP3.12
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.12
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

methyl (Z)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135761135
methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
CID 135412901
dimethyl (E)-3-hydroxy-2-[(3-methoxyphenyl)diazenyl]pent-2-enedioate
CID 137177101
methyl (E)-3-hydroxy-4-methoxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135467718
ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate
CID 135475573
dimethyl (E)-3-hydroxy-2-[(2-methoxyphenyl)diazenyl]pent-2-enedioate
CID 135740174
ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate
CID 135518877
ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135555347
1-(4-ethoxyphenyl)-3-phenyliminourea
CID 10730679
methyl 2-[(2-fluorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 171145460
ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate
CID 135777563
4-hydroxy-5-phenyl-3-phenyldiazenylpent-3-en-2-one
CID 137220063

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate?
The IUPAC name of methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate (CID 135448457) is methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate.
What is the SMILES notation for methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate?
The canonical SMILES for methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate is CC/C(O)=C(/N=N/c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate?
The InChIKey is PNJNOGXCCYGAOS-SEGPTZFDSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-10(15)11(12(16)17-2)14-13-9-7-5-4-6-8-9/h4-8,15H,3H2,1-2H3/b11-10-,14-13+.
What are the key properties of methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate?
methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate has a molecular weight of 234.26 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate is sourced from PubChem (CID 135448457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).