methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate

C13H13N3O5 — CID 90061168

IUPACmethyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(/C=C/C(=O)N=O)cn1
InChIInChI=1S/C13H13N3O5/c1-21-13(19)7-6-11(17)15-10-4-2-9(8-14-10)3-5-12(18)16-20/h2-5,8H,6-7H2,1H3,(H,14,15,17)/b5-3+
InChIKeyGMQJRVAIWSGBOS-HWKANZROSA-N
MW291.26 g/mol
LogP1.28
Rot. Bonds6

About methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate

methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate (PubChem CID 90061168) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate
PubChem CID90061168
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Namemethyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(/C=C/C(=O)N=O)cn1
InChIInChI=1S/C13H13N3O5/c1-21-13(19)7-6-11(17)15-10-4-2-9(8-14-10)3-5-12(18)16-20/h2-5,8H,6-7H2,1H3,(H,14,15,17)/b5-3+
InChIKeyGMQJRVAIWSGBOS-HWKANZROSA-N
XLogP1.28
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethane;(E)-3-[6-[(4-methoxy-4-oxobutanoyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 144568230
methyl 4-[(5-methyl-2-pyridinyl)amino]-4-oxobutanoate
CID 47150722
methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate
CID 131735591
methyl (E)-3-(6-acetamido-3-pyridinyl)prop-2-enoate
CID 86754877
methyl 4-oxo-4-[[5-(2-trimethylsilylethynyl)-2-pyridinyl]amino]butanoate
CID 89444199
(E)-3-[6-[(2-methoxy-2-oxoethyl)amino]-3-pyridinyl]prop-2-enoate
CID 22139115
methyl 4-[(5-acetylpyrazin-2-yl)amino]-4-oxobutanoate
CID 89443941
methyl 3-[6-(ethylamino)-3-pyridinyl]prop-2-enoate
CID 156788689
methyl 4-[(5-bromo-4-methoxy-2-pyridinyl)amino]-4-oxobutanoate
CID 89443933
methyl 4-oxo-4-(pyrimidin-2-ylamino)butanoate
CID 110756659
N-[5-[(E)-2-(6-formamido-3-pyridinyl)ethenyl]-2-pyridinyl]acetamide
CID 134421519
3-methoxy-N-(5-methyl-2-pyridinyl)propanamide
CID 127118084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate (CID 90061168) is methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(/C=C/C(=O)N=O)cn1.
What is the InChIKey of methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate?
The InChIKey is GMQJRVAIWSGBOS-HWKANZROSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-21-13(19)7-6-11(17)15-10-4-2-9(8-14-10)3-5-12(18)16-20/h2-5,8H,6-7H2,1H3,(H,14,15,17)/b5-3+.
What are the key properties of methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate?
methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate has a molecular weight of 291.26 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(E)-3-nitroso-3-oxoprop-1-enyl]-2-pyridinyl]amino]-4-oxobutanoate is sourced from PubChem (CID 90061168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).