(1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile

C17H18N4 — CID 7336409

IUPAC(1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCC[C@H]2C2(CCCC2)C1(C#N)C#N
InChIInChI=1S/C17H18N4/c18-9-13-12-5-1-2-6-14(12)16(7-3-4-8-16)17(10-19,11-20)15(13)21/h5,13-14,21H,1-4,6-8H2/b21-15+/t13-,14+/m0/s1
InChIKeyUIDXUABVOLYJKT-DLUNODDOSA-N
MW278.36 g/mol
LogP3.48
Rot. Bonds

About (1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile

(1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile (PubChem CID 7336409) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is (1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile.

Molecular Properties

Compound Name(1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile
PubChem CID7336409
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name(1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile
SMILES[H]/N=C1\[C@@H](C#N)C2=CCCC[C@H]2C2(CCCC2)C1(C#N)C#N
InChIInChI=1S/C17H18N4/c18-9-13-12-5-1-2-6-14(12)16(7-3-4-8-16)17(10-19,11-20)15(13)21/h5,13-14,21H,1-4,6-8H2/b21-15+/t13-,14+/m0/s1
InChIKeyUIDXUABVOLYJKT-DLUNODDOSA-N
XLogP3.48
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.48
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-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
(1R,4R,4aR)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949516
(1R,4R,4aS)-2-imino-4-propan-2-yl-1,4,4a,5,6,7-hexahydronaphthalene-1,3,3-tricarbonitrile
CID 6949518
(1R,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclohexane]-1,3,3-tricarbonitrile
CID 7196213
(7aS)-5-iminospiro[1,2,6,7a-tetrahydroindene-7,1'-cyclohexane]-4,4,6-tricarbonitrile
CID 7308075
(7aR)-5-iminospiro[1,2,6,7a-tetrahydroindene-7,1'-cyclohexane]-4,4,6-tricarbonitrile
CID 7308076
(1S,4aS)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile
CID 7336408
cis-(3S,4E,6R)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile
CID 7358769
cis-(3R,4E,6S)-6-ethyl-4-ethylidene-2-imino-6-methylcyclohexane-1,1,3-tricarbonitrile
CID 7358770

Frequently Asked Questions

What is the IUPAC name of (1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile?
The IUPAC name of (1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile (CID 7336409) is (1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile.
What is the SMILES notation for (1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile?
The canonical SMILES for (1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile is [H]/N=C1\[C@@H](C#N)C2=CCCC[C@H]2C2(CCCC2)C1(C#N)C#N.
What is the InChIKey of (1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile?
The InChIKey is UIDXUABVOLYJKT-DLUNODDOSA-N. The full InChI is InChI=1S/C17H18N4/c18-9-13-12-5-1-2-6-14(12)16(7-3-4-8-16)17(10-19,11-20)15(13)21/h5,13-14,21H,1-4,6-8H2/b21-15+/t13-,14+/m0/s1.
What are the key properties of (1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile?
(1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile has a molecular weight of 278.36 g/mol, XLogP of 3.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR)-2-iminospiro[4a,5,6,7-tetrahydro-1H-naphthalene-4,1'-cyclopentane]-1,3,3-tricarbonitrile is sourced from PubChem (CID 7336409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).