4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile

C8H12N3+ — CID 89244997

IUPAC4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile
SMILESCN(C)C1C=C[N+](C#N)=CC1
InChIInChI=1S/C8H12N3/c1-10(2)8-3-5-11(7-9)6-4-8/h3,5-6,8H,4H2,1-2H3/q+1
InChIKeyNDNMXHCHPYYBFS-UHFFFAOYSA-N
MW150.20 g/mol
LogP0.40
Rot. Bonds1

About 4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile

4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile (PubChem CID 89244997) has the molecular formula C8H12N3+ and a molecular weight of 150.20 g/mol. Its IUPAC name is 4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile.

Molecular Properties

Compound Name4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile
PubChem CID89244997
Molecular FormulaC8H12N3+
Molecular Weight150.20 g/mol
Exact Mass150.10
IUPAC Name4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile
SMILESCN(C)C1C=C[N+](C#N)=CC1
InChIInChI=1S/C8H12N3/c1-10(2)8-3-5-11(7-9)6-4-8/h3,5-6,8H,4H2,1-2H3/q+1
InChIKeyNDNMXHCHPYYBFS-UHFFFAOYSA-N
XLogP0.40
TPSA30.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile?
The IUPAC name of 4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile (CID 89244997) is 4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile.
What is the SMILES notation for 4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile?
The canonical SMILES for 4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile is CN(C)C1C=C[N+](C#N)=CC1.
What is the InChIKey of 4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile?
The InChIKey is NDNMXHCHPYYBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N3/c1-10(2)8-3-5-11(7-9)6-4-8/h3,5-6,8H,4H2,1-2H3/q+1.
What are the key properties of 4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile?
4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile has a molecular weight of 150.20 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3,4-dihydropyridin-1-ium-1-carbonitrile is sourced from PubChem (CID 89244997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).