4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid

C13H14N2O3 — CID 123350305

IUPAC4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid
SMILESC=CC(=C)CC(NC(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-3-9(2)7-11(13(17)18)15-12(16)10-5-4-6-14-8-10/h3-6,8,11H,1-2,7H2,(H,15,16)(H,17,18)
InChIKeyMHPFBBPWXWANBE-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.40
Rot. Bonds6

About 4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid

4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid (PubChem CID 123350305) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid.

Molecular Properties

Compound Name4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid
PubChem CID123350305
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid
SMILESC=CC(=C)CC(NC(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-3-9(2)7-11(13(17)18)15-12(16)10-5-4-6-14-8-10/h3-6,8,11H,1-2,7H2,(H,15,16)(H,17,18)
InChIKeyMHPFBBPWXWANBE-UHFFFAOYSA-N
XLogP1.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
(2R,3S)-3-hydroxy-2-(pyridine-3-carbonylamino)butanoic acid
CID 843815
3-methyl-2-(pyridine-3-carbonylamino)butanoic acid;hydrochloride
CID 52993255
2-methyl-3-(pyridine-3-carbonylamino)propanoic acid
CID 53211442
(2R)-2-(pyrimidine-5-carbonylamino)butanedioic acid
CID 102921618
N-[(2S)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 54216769
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
N-(2-bromo-1-phenylethyl)pyridine-3-carboxamide
CID 113274720
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]pyridine-3-carboxamide
CID 45371355
(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(pyridine-3-carbonylamino)butanethioic S-acid
CID 54245097
N-[(2S)-1,5-dioxopentan-2-yl]pyridine-3-carboxamide
CID 89169267

Frequently Asked Questions

What is the IUPAC name of 4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid?
The IUPAC name of 4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid (CID 123350305) is 4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid.
What is the SMILES notation for 4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid?
The canonical SMILES for 4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid is C=CC(=C)CC(NC(=O)c1cccnc1)C(=O)O.
What is the InChIKey of 4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid?
The InChIKey is MHPFBBPWXWANBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-9(2)7-11(13(17)18)15-12(16)10-5-4-6-14-8-10/h3-6,8,11H,1-2,7H2,(H,15,16)(H,17,18).
What are the key properties of 4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid?
4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-2-(pyridine-3-carbonylamino)hex-5-enoic acid is sourced from PubChem (CID 123350305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).