2,6-dihydro-1H-pyridin-1-ium-3-imine

C5H9N2+ — CID 57053248

IUPAC2,6-dihydro-1H-pyridin-1-ium-3-imine
SMILES[H]/N=C1\C=CC[NH2+]C1
InChIInChI=1S/C5H8N2/c6-5-2-1-3-7-4-5/h1-2,6-7H,3-4H2/p+1/b6-5+
InChIKeyBCQRQPGPJFWKNN-AATRIKPKSA-O
MW97.14 g/mol
LogP-0.86
Rot. Bonds

About 2,6-dihydro-1H-pyridin-1-ium-3-imine

2,6-dihydro-1H-pyridin-1-ium-3-imine (PubChem CID 57053248) has the molecular formula C5H9N2+ and a molecular weight of 97.14 g/mol. Its IUPAC name is 2,6-dihydro-1H-pyridin-1-ium-3-imine.

Molecular Properties

Compound Name2,6-dihydro-1H-pyridin-1-ium-3-imine
PubChem CID57053248
Molecular FormulaC5H9N2+
Molecular Weight97.14 g/mol
Exact Mass97.08
IUPAC Name2,6-dihydro-1H-pyridin-1-ium-3-imine
SMILES[H]/N=C1\C=CC[NH2+]C1
InChIInChI=1S/C5H8N2/c6-5-2-1-3-7-4-5/h1-2,6-7H,3-4H2/p+1/b6-5+
InChIKeyBCQRQPGPJFWKNN-AATRIKPKSA-O
XLogP-0.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.14
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 140108
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CID 14646212
N-methyl-1-(2H-pyrrol-5-yl)methanamine
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(4-Iminocyclohexa-2,5-dien-1-yl)-dimethylazanium
CID 59831277
1,2,6,8a-Tetrahydro-1,5-naphthyridine
CID 91802482
N-ethyl-4-ethyliminocyclohexa-2,5-dien-1-amine
CID 118199222
2-imino-N-(2-iminopent-3-enyl)pent-3-en-1-amine
CID 123169571
N-methyl-2-methyliminopent-3-en-1-amine
CID 123205396
1-Methyl-2,6-dihydropyridin-3-imine
CID 123316768
1-(2,3-dihydropyridin-6-yl)-N-methylmethanamine
CID 123864517
2-imino-N-methylpent-3-en-1-amine
CID 123939168
(E)-N-ethyl-5-iminohex-3-en-1-amine
CID 129045484

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydro-1H-pyridin-1-ium-3-imine?
The IUPAC name of 2,6-dihydro-1H-pyridin-1-ium-3-imine (CID 57053248) is 2,6-dihydro-1H-pyridin-1-ium-3-imine.
What is the SMILES notation for 2,6-dihydro-1H-pyridin-1-ium-3-imine?
The canonical SMILES for 2,6-dihydro-1H-pyridin-1-ium-3-imine is [H]/N=C1\C=CC[NH2+]C1.
What is the InChIKey of 2,6-dihydro-1H-pyridin-1-ium-3-imine?
The InChIKey is BCQRQPGPJFWKNN-AATRIKPKSA-O. The full InChI is InChI=1S/C5H8N2/c6-5-2-1-3-7-4-5/h1-2,6-7H,3-4H2/p+1/b6-5+.
What are the key properties of 2,6-dihydro-1H-pyridin-1-ium-3-imine?
2,6-dihydro-1H-pyridin-1-ium-3-imine has a molecular weight of 97.14 g/mol, XLogP of -0.86, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydro-1H-pyridin-1-ium-3-imine is sourced from PubChem (CID 57053248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).