(E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid

C10H10N2O3 — CID 6032773

IUPAC(E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=O)/C=C/C(=O)O)nc1
InChIInChI=1S/C10H10N2O3/c1-7-2-3-8(11-6-7)12-9(13)4-5-10(14)15/h2-6H,1H3,(H,14,15)(H,11,12,13)/b5-4+
InChIKeyRJQNCTQXRHDPOF-SNAWJCMRSA-N
MW206.20 g/mol
LogP0.97
Rot. Bonds3

About (E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid

(E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid (PubChem CID 6032773) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is (E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid
PubChem CID6032773
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name(E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid
SMILESCc1ccc(NC(=O)/C=C/C(=O)O)nc1
InChIInChI=1S/C10H10N2O3/c1-7-2-3-8(11-6-7)12-9(13)4-5-10(14)15/h2-6H,1H3,(H,14,15)(H,11,12,13)/b5-4+
InChIKeyRJQNCTQXRHDPOF-SNAWJCMRSA-N
XLogP0.97
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid
CID 82335627
3-(4-bromophenyl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
CID 897837
3-(3-chlorophenyl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
CID 4548014
3-[3-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76906670
N'-(5-methyl-2-pyridinyl)oxamide
CID 23087857
N-(5-methyl-2-pyridinyl)-2-sulfanylacetamide
CID 83773687
2-[(5-methyl-2-pyridinyl)amino]prop-2-enal
CID 144725404
(Z)-4-[[6-[[(E)-3-carboxyprop-2-enoyl]amino]-2-pyridinyl]amino]-4-oxobut-2-enoic acid
CID 92856187
2-(3-carboxyprop-2-enoylamino)-4-methylphenolate
CID 54715397
6-(but-2-enoylamino)pyridine-3-carboxylic acid
CID 78969127
N-(5-methyl-2-pyridinyl)hexanamide
CID 5105013
(2S)-2-amino-N-(5-methyl-2-pyridinyl)propanamide
CID 61147752

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid (CID 6032773) is (E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid is Cc1ccc(NC(=O)/C=C/C(=O)O)nc1.
What is the InChIKey of (E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is RJQNCTQXRHDPOF-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-7-2-3-8(11-6-7)12-9(13)4-5-10(14)15/h2-6H,1H3,(H,14,15)(H,11,12,13)/b5-4+.
What are the key properties of (E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 206.20 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(5-methyl-2-pyridinyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6032773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).