(1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

C17H15N5 — CID 6929671

IUPAC(1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCC[C@@H]2[C@@H](c2ccc[nH]2)C1(C#N)C#N
InChIInChI=1S/C17H15N5/c18-8-13-11-4-1-2-5-12(11)15(14-6-3-7-22-14)17(9-19,10-20)16(13)21/h3-4,6-7,12-13,15,21-22H,1-2,5H2/b21-16+/t12-,13-,15-/m0/s1
InChIKeyUHZAWTNQWFSKAX-QSVIYCQISA-N
MW289.34 g/mol
LogP3.03
Rot. Bonds1

About (1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

(1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 6929671) has the molecular formula C17H15N5 and a molecular weight of 289.34 g/mol. Its IUPAC name is (1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID6929671
Molecular FormulaC17H15N5
Molecular Weight289.34 g/mol
Exact Mass289.13
IUPAC Name(1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCC[C@@H]2[C@@H](c2ccc[nH]2)C1(C#N)C#N
InChIInChI=1S/C17H15N5/c18-8-13-11-4-1-2-5-12(11)15(14-6-3-7-22-14)17(9-19,10-20)16(13)21/h3-4,6-7,12-13,15,21-22H,1-2,5H2/b21-16+/t12-,13-,15-/m0/s1
InChIKeyUHZAWTNQWFSKAX-QSVIYCQISA-N
XLogP3.03
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-imino-4-pyridin-4-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73129400
(1R,4R,4aS)-4-(3-chlorophenyl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11898431
(1S,4R,4aR)-4-[4-(dimethylamino)phenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6957627
(1S,4S,4aS)-4-(1,3-dimethylpyrazol-4-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949198
(1S,4S,4aR)-4-(5-butylthiophen-2-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11862508
4-(9-ethylcarbazol-3-yl)-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130254
(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
(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,4S,9aR)-1-(2,5-diethoxyphenyl)-3-imino-4,6,7,8,9,9a-hexahydro-1H-benzo[7]annulene-2,2,4-tricarbonitrile
CID 11861522
ethyl (1R,2S,4R,8aS)-2,4-dicyano-3-imino-1-phenyl-1,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 11859201
(1R,4R,4aS)-4-[5-[(4-bromophenyl)sulfanylmethyl]-2,4-dimethylphenyl]-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 11860919
(4S,7S,7aR)-7-(2,4-dimethoxyphenyl)-5-imino-2,4,7,7a-tetrahydro-1H-indene-4,6,6-tricarbonitrile
CID 6920452

Frequently Asked Questions

What is the IUPAC name of (1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 6929671) is (1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C2=CCCC[C@@H]2[C@@H](c2ccc[nH]2)C1(C#N)C#N.
What is the InChIKey of (1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is UHZAWTNQWFSKAX-QSVIYCQISA-N. The full InChI is InChI=1S/C17H15N5/c18-8-13-11-4-1-2-5-12(11)15(14-6-3-7-22-14)17(9-19,10-20)16(13)21/h3-4,6-7,12-13,15,21-22H,1-2,5H2/b21-16+/t12-,13-,15-/m0/s1.
What are the key properties of (1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
(1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 289.34 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,4aR)-2-imino-4-(1H-pyrrol-2-yl)-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 6929671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).