2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile

C18H15N5 — CID 91896941

IUPAC2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)=C2CCCCC2C(c2cccnc2)C1(C#N)C#N
InChIInChI=1S/C18H15N5/c19-8-15-13-5-1-2-6-14(13)16(12-4-3-7-23-9-12)18(10-20,11-21)17(15)22/h3-4,7,9,14,16,22H,1-2,5-6H2/b22-17+
InChIKeyUCPQVOMIAHZITA-OQKWZONESA-N
MW301.35 g/mol
LogP3.24
Rot. Bonds1

About 2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile

2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 91896941) has the molecular formula C18H15N5 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID91896941
Molecular FormulaC18H15N5
Molecular Weight301.35 g/mol
Exact Mass301.13
IUPAC Name2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)=C2CCCCC2C(c2cccnc2)C1(C#N)C#N
InChIInChI=1S/C18H15N5/c19-8-15-13-5-1-2-6-14(13)16(12-4-3-7-23-9-12)18(10-20,11-21)17(15)22/h3-4,7,9,14,16,22H,1-2,5-6H2/b22-17+
InChIKeyUCPQVOMIAHZITA-OQKWZONESA-N
XLogP3.24
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 91896941) is 2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile is [H]/N=C1\C(C#N)=C2CCCCC2C(c2cccnc2)C1(C#N)C#N.
What is the InChIKey of 2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is UCPQVOMIAHZITA-OQKWZONESA-N. The full InChI is InChI=1S/C18H15N5/c19-8-15-13-5-1-2-6-14(13)16(12-4-3-7-23-9-12)18(10-20,11-21)17(15)22/h3-4,7,9,14,16,22H,1-2,5-6H2/b22-17+.
What are the key properties of 2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile?
2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 301.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-4-pyridin-3-yl-4,4a,5,6,7,8-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 91896941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).