(Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid

C13H11N3O6 — CID 92856187

IUPAC(Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)n1
InChIInChI=1S/C13H11N3O6/c17-10(4-6-12(19)20)15-8-2-1-3-9(14-8)16-11(18)5-7-13(21)22/h1-7H,(H,19,20)(H,21,22)(H2,14,15,16,17,18)/b6-4-,7-5+
InChIKeyLZQLSHORWWMPCB-XGXWUAJZSA-N
MW305.25 g/mol
LogP0.24
Rot. Bonds6

About (Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid (PubChem CID 92856187) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is (Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid
PubChem CID92856187
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name(Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)n1
InChIInChI=1S/C13H11N3O6/c17-10(4-6-12(19)20)15-8-2-1-3-9(14-8)16-11(18)5-7-13(21)22/h1-7H,(H,19,20)(H,21,22)(H2,14,15,16,17,18)/b6-4-,7-5+
InChIKeyLZQLSHORWWMPCB-XGXWUAJZSA-N
XLogP0.24
TPSA145.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[(6-fluoro-2-pyridinyl)amino]-4-oxobut-2-enoic acid
CID 116812684
(Z)-3-phenyl-N-[6-[[(Z)-3-phenylprop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 92904671
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(E)-3-(2-chlorophenyl)-N-[6-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6025623
(E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid
CID 6032773
4-[[6-[(docosa-4,7,10,13,16,19-hexaenoylamino)methyl]-2-pyridinyl]amino]-4-oxobut-2-enoic acid
CID 123896576
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
4-oxo-4-(2H-triazol-4-ylamino)but-2-enoic acid
CID 175334160
(E)-3-(2-chloro-6-fluorophenyl)-N-[6-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6165611
(E)-4-[[2-[[(Z)-3-carboxyprop-2-enoyl]amino]-6-oxo-1H-pyrimidin-4-yl]amino]-4-oxobut-2-enoic acid
CID 135478679

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid (CID 92856187) is (Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)n1.
What is the InChIKey of (Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is LZQLSHORWWMPCB-XGXWUAJZSA-N. The full InChI is InChI=1S/C13H11N3O6/c17-10(4-6-12(19)20)15-8-2-1-3-9(14-8)16-11(18)5-7-13(21)22/h1-7H,(H,19,20)(H,21,22)(H2,14,15,16,17,18)/b6-4-,7-5+.
What are the key properties of (Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 305.25 g/mol, XLogP of 0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 92856187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).