ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate

C13H14N2O5 — CID 137147090

IUPACethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc([N+](=O)[O-])cc1)=C(C)O
InChIInChI=1S/C13H14N2O5/c1-3-20-13(17)12(9(2)16)8-14-10-4-6-11(7-5-10)15(18)19/h4-8,16H,3H2,1-2H3/b12-9?,14-8+
InChIKeyYOZQRTTUATVDNW-ORQPUGIGSA-N
MW278.26 g/mol
LogP2.69
Rot. Bonds5

About ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate

ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate (PubChem CID 137147090) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
PubChem CID137147090
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Nameethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc([N+](=O)[O-])cc1)=C(C)O
InChIInChI=1S/C13H14N2O5/c1-3-20-13(17)12(9(2)16)8-14-10-4-6-11(7-5-10)15(18)19/h4-8,16H,3H2,1-2H3/b12-9?,14-8+
InChIKeyYOZQRTTUATVDNW-ORQPUGIGSA-N
XLogP2.69
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate
CID 137153409
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
ethyl (Z)-4,4,4-trifluoro-3-hydroxy-2-[(4-nitrophenyl)diazenyl]but-2-enoate
CID 135526846
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl (Z)-2-[methoxy(methyl)amino]-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 102256861

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate (CID 137147090) is ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate is CCOC(=O)C(/C=N/c1ccc([N+](=O)[O-])cc1)=C(C)O.
What is the InChIKey of ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate?
The InChIKey is YOZQRTTUATVDNW-ORQPUGIGSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-3-20-13(17)12(9(2)16)8-14-10-4-6-11(7-5-10)15(18)19/h4-8,16H,3H2,1-2H3/b12-9?,14-8+.
What are the key properties of ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate?
ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate has a molecular weight of 278.26 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(4-nitrophenyl)iminomethyl]but-2-enoate is sourced from PubChem (CID 137147090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).