1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide

C12H15BrN2 — CID 87631280

IUPAC1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide
SMILESCCN1C=CC(=C2C=CN=CC2)[CH+]C1.[Br-]
InChIInChI=1S/C12H15N2.BrH/c1-2-14-9-5-12(6-10-14)11-3-7-13-8-4-11;/h3,5-9H,2,4,10H2,1H3;1H/q+1;/p-1
InChIKeySNLSCLGPUCJULV-UHFFFAOYSA-M
MW267.17 g/mol
LogP-0.67
Rot. Bonds1

About 1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide

1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide (PubChem CID 87631280) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide.

Molecular Properties

Compound Name1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide
PubChem CID87631280
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide
SMILESCCN1C=CC(=C2C=CN=CC2)[CH+]C1.[Br-]
InChIInChI=1S/C12H15N2.BrH/c1-2-14-9-5-12(6-10-14)11-3-7-13-8-4-11;/h3,5-9H,2,4,10H2,1H3;1H/q+1;/p-1
InChIKeySNLSCLGPUCJULV-UHFFFAOYSA-M
XLogP-0.67
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide?
The IUPAC name of 1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide (CID 87631280) is 1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide.
What is the SMILES notation for 1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide?
The canonical SMILES for 1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide is CCN1C=CC(=C2C=CN=CC2)[CH+]C1.[Br-].
What is the InChIKey of 1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide?
The InChIKey is SNLSCLGPUCJULV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N2.BrH/c1-2-14-9-5-12(6-10-14)11-3-7-13-8-4-11;/h3,5-9H,2,4,10H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide?
1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide has a molecular weight of 267.17 g/mol, XLogP of -0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(3H-pyridin-4-ylidene)-2,3-dihydropyridin-3-ylium bromide is sourced from PubChem (CID 87631280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).