(E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid

C10H12N2O2 — CID 115237054

IUPAC(E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)c1cccnc1
InChIInChI=1S/C10H12N2O2/c1-12(7-3-5-10(13)14)9-4-2-6-11-8-9/h2-6,8H,7H2,1H3,(H,13,14)/b5-3+
InChIKeyVHNMJYDMZXOSAY-HWKANZROSA-N
MW192.22 g/mol
LogP1.16
Rot. Bonds4

About (E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid

(E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid (PubChem CID 115237054) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is (E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid
PubChem CID115237054
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name(E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)c1cccnc1
InChIInChI=1S/C10H12N2O2/c1-12(7-3-5-10(13)14)9-4-2-6-11-8-9/h2-6,8H,7H2,1H3,(H,13,14)/b5-3+
InChIKeyVHNMJYDMZXOSAY-HWKANZROSA-N
XLogP1.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[methyl(2-pyridin-3-ylethyl)amino]but-2-enoic acid
CID 115237374
(E)-4-(N,4-dimethylanilino)but-2-enoic acid
CID 62341561
ethane;(E)-5-(N-methylanilino)pent-3-en-2-one
CID 177230438
4-(N,2-dimethylanilino)but-2-enoic acid
CID 76940488
(E)-4-[methyl(1H-pyrrol-2-yl)amino]but-2-enoic acid
CID 115237006
2-[2-[methyl(pyridin-3-yl)amino]ethoxy]acetic acid
CID 70416770
(E)-4-[methyl(2-pyridin-3-ylethyl)amino]-4-oxobut-2-enoic acid
CID 115177328
pentan-3-yl(pyridin-3-yl)carbamic acid
CID 174673896
N-methyl-N-pyridin-3-ylcarbamoyl chloride
CID 115194564
(E)-4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 62342136
4-[methyl(pyridin-2-ylmethyl)amino]but-2-enoic acid
CID 76940627
(E)-4-(dimethylamino)-N-methyl-N-(1-pyridin-3-ylethyl)but-2-enamide
CID 146076991

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid (CID 115237054) is (E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid is CN(C/C=C/C(=O)O)c1cccnc1.
What is the InChIKey of (E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid?
The InChIKey is VHNMJYDMZXOSAY-HWKANZROSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-12(7-3-5-10(13)14)9-4-2-6-11-8-9/h2-6,8H,7H2,1H3,(H,13,14)/b5-3+.
What are the key properties of (E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid?
(E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid has a molecular weight of 192.22 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl(pyridin-3-yl)amino]but-2-enoic acid is sourced from PubChem (CID 115237054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).