ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate

C12H13N5O3 — CID 135475573

IUPACethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1)=C(/O)CN=[N+]=[N-]
InChIInChI=1S/C12H13N5O3/c1-2-20-12(19)11(10(18)8-14-17-13)16-15-9-6-4-3-5-7-9/h3-7,18H,2,8H2,1H3/b11-10-,16-15+
InChIKeyGFDIXTKEPYARPK-JXNPCESCSA-N
MW275.27 g/mol
LogP3.41
Rot. Bonds6

About ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate

ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate (PubChem CID 135475573) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate
PubChem CID135475573
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Nameethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccccc1)=C(/O)CN=[N+]=[N-]
InChIInChI=1S/C12H13N5O3/c1-2-20-12(19)11(10(18)8-14-17-13)16-15-9-6-4-3-5-7-9/h3-7,18H,2,8H2,1H3/b11-10-,16-15+
InChIKeyGFDIXTKEPYARPK-JXNPCESCSA-N
XLogP3.41
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate
CID 135518877
ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135555347
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate
CID 173121540
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221
methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
CID 135448457
ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
ethyl (E)-2-[(3-bromophenyl)diazenyl]-4-chloro-3-hydroxybut-2-enoate
CID 139071402
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
ethyl (Z)-3-cyano-3-hydroxy-2-[(3-methylphenyl)diazenyl]prop-2-enoate
CID 138392034
ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate
CID 135777563

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate?
The IUPAC name of ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate (CID 135475573) is ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate.
What is the SMILES notation for ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate?
The canonical SMILES for ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate is CCOC(=O)C(/N=N/c1ccccc1)=C(/O)CN=[N+]=[N-].
What is the InChIKey of ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate?
The InChIKey is GFDIXTKEPYARPK-JXNPCESCSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-2-20-12(19)11(10(18)8-14-17-13)16-15-9-6-4-3-5-7-9/h3-7,18H,2,8H2,1H3/b11-10-,16-15+.
What are the key properties of ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate?
ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate has a molecular weight of 275.27 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate is sourced from PubChem (CID 135475573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).