2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile

C10H12N4 — CID 590533

IUPAC2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile
SMILESN#CC/N=C/C1=CCCN(CC#N)C1
InChIInChI=1S/C10H12N4/c11-3-5-13-8-10-2-1-6-14(9-10)7-4-12/h2,8H,1,5-7,9H2/b13-8+
InChIKeyKTGPWNNSAITCRK-MDWZMJQESA-N
MW188.23 g/mol
LogP0.74
Rot. Bonds3

About 2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile

2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile (PubChem CID 590533) has the molecular formula C10H12N4 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile
PubChem CID590533
Molecular FormulaC10H12N4
Molecular Weight188.23 g/mol
Exact Mass188.11
IUPAC Name2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile
SMILESN#CC/N=C/C1=CCCN(CC#N)C1
InChIInChI=1S/C10H12N4/c11-3-5-13-8-10-2-1-6-14(9-10)7-4-12/h2,8H,1,5-7,9H2/b13-8+
InChIKeyKTGPWNNSAITCRK-MDWZMJQESA-N
XLogP0.74
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile?
The IUPAC name of 2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile (CID 590533) is 2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile.
What is the SMILES notation for 2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile?
The canonical SMILES for 2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile is N#CC/N=C/C1=CCCN(CC#N)C1.
What is the InChIKey of 2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile?
The InChIKey is KTGPWNNSAITCRK-MDWZMJQESA-N. The full InChI is InChI=1S/C10H12N4/c11-3-5-13-8-10-2-1-6-14(9-10)7-4-12/h2,8H,1,5-7,9H2/b13-8+.
What are the key properties of 2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile?
2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile has a molecular weight of 188.23 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyanomethyl)-3,6-dihydro-2H-pyridin-5-yl]methylideneamino]acetonitrile is sourced from PubChem (CID 590533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).