4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid

C15H14N2O6 — CID 54305460

IUPAC4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)C=CC(=O)O)cc(NC(=O)C=CC(=O)O)c1
InChIInChI=1S/C15H14N2O6/c1-9-6-10(16-12(18)2-4-14(20)21)8-11(7-9)17-13(19)3-5-15(22)23/h2-8H,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)
InChIKeySHEGATGYQJACQL-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.15
Rot. Bonds6

About 4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid

4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid (PubChem CID 54305460) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid
PubChem CID54305460
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid
SMILESCc1cc(NC(=O)C=CC(=O)O)cc(NC(=O)C=CC(=O)O)c1
InChIInChI=1S/C15H14N2O6/c1-9-6-10(16-12(18)2-4-14(20)21)8-11(7-9)17-13(19)3-5-15(22)23/h2-8H,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)
InChIKeySHEGATGYQJACQL-UHFFFAOYSA-N
XLogP1.15
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid (CID 54305460) is 4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid is Cc1cc(NC(=O)C=CC(=O)O)cc(NC(=O)C=CC(=O)O)c1.
What is the InChIKey of 4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid?
The InChIKey is SHEGATGYQJACQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-9-6-10(16-12(18)2-4-14(20)21)8-11(7-9)17-13(19)3-5-15(22)23/h2-8H,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23).
What are the key properties of 4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid?
4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid has a molecular weight of 318.29 g/mol, XLogP of 1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-carboxyprop-2-enoylamino)-5-methylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54305460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).