(Z)-2-(pyridin-4-ylamino)but-2-enedioic acid

C9H8N2O4 — CID 70107355

IUPAC(Z)-2-(pyridin-4-ylamino)but-2-enedioic acid
SMILESO=C(O)/C=C(\Nc1ccncc1)C(=O)O
InChIInChI=1S/C9H8N2O4/c12-8(13)5-7(9(14)15)11-6-1-3-10-4-2-6/h1-5H,(H,10,11)(H,12,13)(H,14,15)/b7-5-
InChIKeyKTCITJRSOBECAA-ALCCZGGFSA-N
MW208.17 g/mol
LogP0.55
Rot. Bonds4

About (Z)-2-(pyridin-4-ylamino)but-2-enedioic acid

(Z)-2-(pyridin-4-ylamino)but-2-enedioic acid (PubChem CID 70107355) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is (Z)-2-(pyridin-4-ylamino)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(pyridin-4-ylamino)but-2-enedioic acid
PubChem CID70107355
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name(Z)-2-(pyridin-4-ylamino)but-2-enedioic acid
SMILESO=C(O)/C=C(\Nc1ccncc1)C(=O)O
InChIInChI=1S/C9H8N2O4/c12-8(13)5-7(9(14)15)11-6-1-3-10-4-2-6/h1-5H,(H,10,11)(H,12,13)(H,14,15)/b7-5-
InChIKeyKTCITJRSOBECAA-ALCCZGGFSA-N
XLogP0.55
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-2-(pyridin-4-ylcarbamoyl)prop-2-enoic acid
CID 54180084
1-amino-3-pyridin-4-ylurea
CID 15289585
2,2,2-tribromo-N-pyridin-4-ylacetamide
CID 23576873
N'-iodo-N-pyridin-4-ylpropanediamide
CID 122468435
2-(4-methylanilino)-4-(4-methylphenyl)-4-oxobut-2-enoic acid
CID 2933446
2-methyl-3-oxo-3-(pyridin-4-ylamino)propanoic acid
CID 114898162
2,2,2-trifluoro-N-pyridin-4-ylacetamide
CID 4095205
methanol;N-pyridin-4-ylpyridine-4-carboxamide
CID 158472241
N,2-dipyridin-4-ylacetamide
CID 110468100
(E)-5-chloro-4-(pyridin-4-ylamino)pent-3-en-2-one
CID 14786249
1-(4-bromophenyl)-3-pyridin-4-ylurea
CID 677050
(2S)-2-hydroxy-N-pyridin-4-ylpropanamide
CID 130695584

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(pyridin-4-ylamino)but-2-enedioic acid?
The IUPAC name of (Z)-2-(pyridin-4-ylamino)but-2-enedioic acid (CID 70107355) is (Z)-2-(pyridin-4-ylamino)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(pyridin-4-ylamino)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(pyridin-4-ylamino)but-2-enedioic acid is O=C(O)/C=C(\Nc1ccncc1)C(=O)O.
What is the InChIKey of (Z)-2-(pyridin-4-ylamino)but-2-enedioic acid?
The InChIKey is KTCITJRSOBECAA-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H8N2O4/c12-8(13)5-7(9(14)15)11-6-1-3-10-4-2-6/h1-5H,(H,10,11)(H,12,13)(H,14,15)/b7-5-.
What are the key properties of (Z)-2-(pyridin-4-ylamino)but-2-enedioic acid?
(Z)-2-(pyridin-4-ylamino)but-2-enedioic acid has a molecular weight of 208.17 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(pyridin-4-ylamino)but-2-enedioic acid is sourced from PubChem (CID 70107355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).