ethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate

C13H14IN3O4 — CID 135459590

IUPACethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/c1ccc(I)cn1)=C(C)O
InChIInChI=1S/C13H14IN3O4/c1-3-21-13(20)17-12(19)10(8(2)18)7-16-11-5-4-9(14)6-15-11/h4-7,18H,3H2,1-2H3,(H,17,19,20)/b10-8?,16-7+
InChIKeyMYLQVBRGAHPFEX-LITAPJBQSA-N
MW403.18 g/mol
LogP2.49
Rot. Bonds4

About ethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate

ethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate (PubChem CID 135459590) has the molecular formula C13H14IN3O4 and a molecular weight of 403.18 g/mol. Its IUPAC name is ethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate
PubChem CID135459590
Molecular FormulaC13H14IN3O4
Molecular Weight403.18 g/mol
Exact Mass403.00
IUPAC Nameethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)C(/C=N/c1ccc(I)cn1)=C(C)O
InChIInChI=1S/C13H14IN3O4/c1-3-21-13(20)17-12(19)10(8(2)18)7-16-11-5-4-9(14)6-15-11/h4-7,18H,3H2,1-2H3,(H,17,19,20)/b10-8?,16-7+
InChIKeyMYLQVBRGAHPFEX-LITAPJBQSA-N
XLogP2.49
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.18
LogP ≤ 52.49
H-Bond Donors ≤ 52
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(Z)-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoyl]carbamate
CID 135907083
ethyl N-[(Z)-2-(9H-fluoren-2-yliminomethyl)-3-hydroxybut-2-enoyl]carbamate
CID 171984271
ethyl N-[(E)-3-hydroxy-2-[(E)-morpholin-4-yliminomethyl]but-2-enoyl]carbamate
CID 135493399
ethyl N-[(E)-3-hydroxy-2-phenyldiazenylbut-2-enoyl]carbamate
CID 135777563
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl (Z)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135467774
ethyl (E)-2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135499059
(Z)-N-(2-chloroacetyl)-2-[(E)-(4,6-dimethyl-2-pyridinyl)iminomethyl]-3-hydroxybut-2-enamide
CID 135541652
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl N-(3-phenylpropanoyl)carbamate
CID 141071661
ethyl N-[(Z)-2,3-diphenylprop-2-enoyl]carbamate
CID 11289421

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate?
The IUPAC name of ethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate (CID 135459590) is ethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate is CCOC(=O)NC(=O)C(/C=N/c1ccc(I)cn1)=C(C)O.
What is the InChIKey of ethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate?
The InChIKey is MYLQVBRGAHPFEX-LITAPJBQSA-N. The full InChI is InChI=1S/C13H14IN3O4/c1-3-21-13(20)17-12(19)10(8(2)18)7-16-11-5-4-9(14)6-15-11/h4-7,18H,3H2,1-2H3,(H,17,19,20)/b10-8?,16-7+.
What are the key properties of ethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate?
ethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate has a molecular weight of 403.18 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-hydroxy-2-[(5-iodo-2-pyridinyl)iminomethyl]but-2-enoyl]carbamate is sourced from PubChem (CID 135459590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).