ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate

C13H15N3O4 — CID 135777563

IUPACethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/N=N/c1ccccc1)=C(/C)O
InChIInChI=1S/C13H15N3O4/c1-3-20-13(19)14-12(18)11(9(2)17)16-15-10-7-5-4-6-8-10/h4-8,17H,3H2,1-2H3,(H,14,18,19)/b11-9+,16-15+
InChIKeyXWWOKQXHXAWHGB-NLINBEMNSA-N
MW277.28 g/mol
LogP2.83
Rot. Bonds4

About ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate

ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate (PubChem CID 135777563) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate
PubChem CID135777563
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Nameethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/N=N/c1ccccc1)=C(/C)O
InChIInChI=1S/C13H15N3O4/c1-3-20-13(19)14-12(18)11(9(2)17)16-15-10-7-5-4-6-8-10/h4-8,17H,3H2,1-2H3,(H,14,18,19)/b11-9+,16-15+
InChIKeyXWWOKQXHXAWHGB-NLINBEMNSA-N
XLogP2.83
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.83
H-Bond Donors ≤ 52
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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-hydroxy-2-[(3-methylphenyl)diazenyl]but-2-enoate
CID 135473071
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
3-hydroxy-2-[(4-hydroxyphenyl)diazenyl]-N-phenylbut-2-enamide
CID 157218994
(E)-3-hydroxy-2-phenyldiazenyl-N-(2-phenylmethoxyphenyl)but-2-enamide
CID 178130112
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl (Z)-2-[[4-[3-[4-[[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]propoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135424015
methyl (Z)-3-hydroxy-2-phenyldiazenylpent-2-enoate
CID 135448457
ethyl 4-[[1-[(1-aminopyridin-1-ium-3-yl)amino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoate
CID 136864612
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
ethyl (E)-2-[[4-(acetylsulfamoyl)phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135628605
4-[[(E)-3-hydroxy-1-oxo-1-phenylmethoxybut-2-en-2-yl]diazenyl]benzoic acid
CID 135498815
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate
CID 173121540

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate (CID 135777563) is ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate is CCOC(=O)NC(=O)C(/N=N/c1ccccc1)=C(/C)O.
What is the InChIKey of ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate?
The InChIKey is XWWOKQXHXAWHGB-NLINBEMNSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-20-13(19)14-12(18)11(9(2)17)16-15-10-7-5-4-6-8-10/h4-8,17H,3H2,1-2H3,(H,14,18,19)/b11-9+,16-15+.
What are the key properties of ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate?
ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate has a molecular weight of 277.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate is sourced from PubChem (CID 135777563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).