(1S,4S,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

C16H18N4 — CID 11860361

IUPAC(1S,4S,4aS)-2-imino-4-propan-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](C(C)C)C1(C#N)C#N
InChIInChI=1S/C16H18N4/c1-10(2)14-12-6-4-3-5-11(12)13(7-17)15(20)16(14,8-18)9-19/h5,10,12-14,20H,3-4,6H2,1-2H3/b20-15+/t12-,13+,14+/m1/s1
InChIKeyPUMUSXUZVDNPRZ-SYLCOIDOSA-N
MW266.35 g/mol
LogP3.19
Rot. Bonds1

About (1S,4S,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile

(1S,4S,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (PubChem CID 11860361) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is (1S,4S,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(1S,4S,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
PubChem CID11860361
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name(1S,4S,4aS)-2-imino-4-propan-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](C(C)C)C1(C#N)C#N
InChIInChI=1S/C16H18N4/c1-10(2)14-12-6-4-3-5-11(12)13(7-17)15(20)16(14,8-18)9-19/h5,10,12-14,20H,3-4,6H2,1-2H3/b20-15+/t12-,13+,14+/m1/s1
InChIKeyPUMUSXUZVDNPRZ-SYLCOIDOSA-N
XLogP3.19
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
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-Allyl-2,4-di(cyclohexen-1-yl)-3-imino-hept-6-enenitrile
CID 278460
2-Imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73129647
2-Imino-6-methyl-4-propyl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73130367
6-Tert-butyl-4-ethyl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 73136161
4-Cyclohex-2-en-1-yl-2-imino-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 132466165
3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587061
2-(2-Ethanimidoyl-4,4-dimethylcyclohexen-1-yl)-4-methylhex-3-enenitrile
CID 91556387
(4aR)-4a-methyl-5,6-di(propan-2-yl)-1,3,4,5,6,7-hexahydronaphthalen-2-imine
CID 117613139
(4aR)-4a-methyl-5,6-di(propan-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-imine
CID 117613140
(4aR)-4a,5,6-trimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-imine
CID 117615103
(1R)-2-iminospiro[5,6,7,8-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile
CID 6919266
(1R,4R,4aR)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949516

Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The IUPAC name of (1S,4S,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile (CID 11860361) is (1S,4S,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile.
What is the SMILES notation for (1S,4S,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The canonical SMILES for (1S,4S,4aS)-2-imino-4-propan-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](C(C)C)C1(C#N)C#N.
What is the InChIKey of (1S,4S,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
The InChIKey is PUMUSXUZVDNPRZ-SYLCOIDOSA-N. The full InChI is InChI=1S/C16H18N4/c1-10(2)14-12-6-4-3-5-11(12)13(7-17)15(20)16(14,8-18)9-19/h5,10,12-14,20H,3-4,6H2,1-2H3/b20-15+/t12-,13+,14+/m1/s1.
What are the key properties of (1S,4S,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile?
(1S,4S,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile has a molecular weight of 266.35 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile is sourced from PubChem (CID 11860361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).