N-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide

C10H12N2O+2 — CID 137081340

IUPACN-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide
SMILESC=CC(=O)NCC=[N+]1C=C[CH+]C=C1
InChIInChI=1S/C10H11N2O/c1-2-10(13)11-6-9-12-7-4-3-5-8-12/h2-5,7-9H,1,6H2/q+1/p+1
InChIKeyLOQXSRWVOAAYLZ-UHFFFAOYSA-O
MW176.22 g/mol
LogP0.62
Rot. Bonds3

About N-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide

N-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide (PubChem CID 137081340) has the molecular formula C10H12N2O+2 and a molecular weight of 176.22 g/mol. Its IUPAC name is N-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide
PubChem CID137081340
Molecular FormulaC10H12N2O+2
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC NameN-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide
SMILESC=CC(=O)NCC=[N+]1C=C[CH+]C=C1
InChIInChI=1S/C10H11N2O/c1-2-10(13)11-6-9-12-7-4-3-5-8-12/h2-5,7-9H,1,6H2/q+1/p+1
InChIKeyLOQXSRWVOAAYLZ-UHFFFAOYSA-O
XLogP0.62
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethane;N-[(Z)-4-(ethylideneamino)but-3-enyl]acetamide
CID 143723815
1-[(E)-4-aminobut-2-enyl]pyrazin-2-one
CID 130538539
N-[(Z)-4-(ethylideneamino)but-3-enyl]acetamide
CID 143723816
N-[3-(2-Oxopyrimidin-1-yl)propyl]prop-2-enamide
CID 146106037

Frequently Asked Questions

What is the IUPAC name of N-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide?
The IUPAC name of N-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide (CID 137081340) is N-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide?
The canonical SMILES for N-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide is C=CC(=O)NCC=[N+]1C=C[CH+]C=C1.
What is the InChIKey of N-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide?
The InChIKey is LOQXSRWVOAAYLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H11N2O/c1-2-10(13)11-6-9-12-7-4-3-5-8-12/h2-5,7-9H,1,6H2/q+1/p+1.
What are the key properties of N-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide?
N-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide has a molecular weight of 176.22 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4H-pyridin-1-ium-4-ylium-1-ylidene)ethyl]prop-2-enamide is sourced from PubChem (CID 137081340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).