ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate

C9H14N2O5 — CID 54712105

IUPACethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate
SMILESCCOC(=O)/C(=C(\C)O)N(C)/C=C/[N+](=O)[O-]
InChIInChI=1S/C9H14N2O5/c1-4-16-9(13)8(7(2)12)10(3)5-6-11(14)15/h5-6,12H,4H2,1-3H3/b6-5+,8-7-
InChIKeyALVBQARMRSGCER-MDAAKZFYSA-N
MW230.22 g/mol
LogP1.02
Rot. Bonds5

About ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate

ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate (PubChem CID 54712105) has the molecular formula C9H14N2O5 and a molecular weight of 230.22 g/mol. Its IUPAC name is ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate
PubChem CID54712105
Molecular FormulaC9H14N2O5
Molecular Weight230.22 g/mol
Exact Mass230.09
IUPAC Nameethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate
SMILESCCOC(=O)/C(=C(\C)O)N(C)/C=C/[N+](=O)[O-]
InChIInChI=1S/C9H14N2O5/c1-4-16-9(13)8(7(2)12)10(3)5-6-11(14)15/h5-6,12H,4H2,1-3H3/b6-5+,8-7-
InChIKeyALVBQARMRSGCER-MDAAKZFYSA-N
XLogP1.02
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-(dimethylamino)-2-methylprop-2-enoate
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(2-ethoxycarbonyl-4-nitrobuta-1,3-dienylidene)azanide
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ethyl 2-oxo(213C)propanoate
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ethyl (Z)-3-hydroxy-2-(N-phenylanilino)but-2-enoate
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ethyl (2E,4E)-5-nitropenta-2,4-dienoate
CID 13296902
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
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1-ethoxy-2-nitroethenol
CID 58981274
1-ethoxy-N-methyl-1-oxopropan-2-imine oxide
CID 10866467
CID 159689459
CID 159689459
ethyl 4-[methylsulfanyl-[(E)-2-nitroethenyl]amino]benzoate
CID 135222569
ethyl (E)-2-cyano-3-nitroprop-2-enoate
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ethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
CID 135408775

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate?
The IUPAC name of ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate (CID 54712105) is ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate?
The canonical SMILES for ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate is CCOC(=O)/C(=C(\C)O)N(C)/C=C/[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate?
The InChIKey is ALVBQARMRSGCER-MDAAKZFYSA-N. The full InChI is InChI=1S/C9H14N2O5/c1-4-16-9(13)8(7(2)12)10(3)5-6-11(14)15/h5-6,12H,4H2,1-3H3/b6-5+,8-7-.
What are the key properties of ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate?
ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate has a molecular weight of 230.22 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate is sourced from PubChem (CID 54712105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).