[(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid

C12H15N3O3 — CID 175536783

IUPAC[(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid
SMILESCNC(=O)C(C/C=C/c1cccnc1)NC(=O)O
InChIInChI=1S/C12H15N3O3/c1-13-11(16)10(15-12(17)18)6-2-4-9-5-3-7-14-8-9/h2-5,7-8,10,15H,6H2,1H3,(H,13,16)(H,17,18)/b4-2+
InChIKeyVZTVOTPMCSTOCS-DUXPYHPUSA-N
MW249.27 g/mol
LogP0.87
Rot. Bonds5

About [(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid

[(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid (PubChem CID 175536783) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is [(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid
PubChem CID175536783
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name[(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid
SMILESCNC(=O)C(C/C=C/c1cccnc1)NC(=O)O
InChIInChI=1S/C12H15N3O3/c1-13-11(16)10(15-12(17)18)6-2-4-9-5-3-7-14-8-9/h2-5,7-8,10,15H,6H2,1H3,(H,13,16)(H,17,18)/b4-2+
InChIKeyVZTVOTPMCSTOCS-DUXPYHPUSA-N
XLogP0.87
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

tetrakis((E,2S)-N-methyl-5-pyridin-3-ylpent-4-en-2-amine);(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 131726710
4-pyridin-3-ylbut-3-enoic acid
CID 439
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847
tert-butyl N-methyl-N-[(E)-5-pyridin-3-ylpent-4-en-2-yl]carbamate
CID 22144483
tert-butyl N-methyl-N-(5-pyridin-3-ylpent-4-en-2-yl)carbamate
CID 54198020
(2R)-3-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]propanoic acid
CID 80750784
(E)-4-pyridin-3-ylbut-3-enamide
CID 141387555
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
(E)-7-pyridin-3-ylhept-6-enoic acid
CID 13417279
(2S)-4-hydroxy-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]butanoic acid
CID 114004802
N-(2-hydroxy-1-phenylethyl)-3-pyridin-3-ylprop-2-enamide
CID 76988075

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid?
The IUPAC name of [(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid (CID 175536783) is [(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid.
What is the SMILES notation for [(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid?
The canonical SMILES for [(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid is CNC(=O)C(C/C=C/c1cccnc1)NC(=O)O.
What is the InChIKey of [(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid?
The InChIKey is VZTVOTPMCSTOCS-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-13-11(16)10(15-12(17)18)6-2-4-9-5-3-7-14-8-9/h2-5,7-8,10,15H,6H2,1H3,(H,13,16)(H,17,18)/b4-2+.
What are the key properties of [(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid?
[(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid has a molecular weight of 249.27 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(methylamino)-1-oxo-5-pyridin-3-ylpent-4-en-2-yl]carbamic acid is sourced from PubChem (CID 175536783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).