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

C18H15N5 — CID 73129400

IUPAC2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCCCC2C(c2ccncc2)C1(C#N)C#N
InChIInChI=1S/C18H15N5/c19-9-15-13-3-1-2-4-14(13)16(12-5-7-23-8-6-12)18(10-20,11-21)17(15)22/h3,5-8,14-16,22H,1-2,4H2/b22-17+
InChIKeyGFDVZZSFELGAGY-OQKWZONESA-N
MW301.35 g/mol
LogP3.10
Rot. Bonds1

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

2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 73129400) has the molecular formula C18H15N5 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID73129400
Molecular FormulaC18H15N5
Molecular Weight301.35 g/mol
Exact Mass301.13
IUPAC Name2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\C(C#N)C2=CCCCC2C(c2ccncc2)C1(C#N)C#N
InChIInChI=1S/C18H15N5/c19-9-15-13-3-1-2-4-14(13)16(12-5-7-23-8-6-12)18(10-20,11-21)17(15)22/h3,5-8,14-16,22H,1-2,4H2/b22-17+
InChIKeyGFDVZZSFELGAGY-OQKWZONESA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,4aR)-4-[4-(dimethylamino)phenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6957627
(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11898431
(8S,8aR)-6-imino-2-propan-2-yl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 11892339
6-imino-2-propan-2-yl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 73135821
(1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6929671
(1S,4S,4aS)-4-(1,3-dimethylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949198
2-ethyl-6-imino-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 78424332
(8R,8aR)-6-imino-2-propyl-8-pyridin-4-yl-3,5,8,8a-tetrahydro-1H-isoquinoline-5,7,7-tricarbonitrile
CID 7237401
(1R,4S,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949194
(1S,4R,4aS)-4-(1-ethyl-5-methylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11860351
4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130254
(1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11862508

Frequently Asked Questions

What is the IUPAC name of 2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of 2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 73129400) is 2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for 2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for 2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is [H]/N=C1\C(C#N)C2=CCCCC2C(c2ccncc2)C1(C#N)C#N.
What is the InChIKey of 2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is GFDVZZSFELGAGY-OQKWZONESA-N. The full InChI is InChI=1S/C18H15N5/c19-9-15-13-3-1-2-4-14(13)16(12-5-7-23-8-6-12)18(10-20,11-21)17(15)22/h3,5-8,14-16,22H,1-2,4H2/b22-17+.
What are the key properties of 2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 301.35 g/mol, XLogP of 3.10, 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-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 73129400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).