5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one

C10H13NO — CID 57115373

IUPAC5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one
SMILES[H]/N=C1\CC=CC2CC(=O)CCC12
InChIInChI=1S/C10H13NO/c11-10-3-1-2-7-6-8(12)4-5-9(7)10/h1-2,7,9,11H,3-6H2/b11-10+
InChIKeyIRKLACKSTIJBCO-ZHACJKMWSA-N
MW163.22 g/mol
LogP1.95
Rot. Bonds

About 5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one

5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one (PubChem CID 57115373) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one
PubChem CID57115373
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one
SMILES[H]/N=C1\CC=CC2CC(=O)CCC12
InChIInChI=1S/C10H13NO/c11-10-3-1-2-7-6-8(12)4-5-9(7)10/h1-2,7,9,11H,3-6H2/b11-10+
InChIKeyIRKLACKSTIJBCO-ZHACJKMWSA-N
XLogP1.95
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(6-Oxocyclohexa-2,4-dien-1-yl)cyclohexylidene]azanium
CID 135015036
2-Diazo-3,5,6,7,8,8a-hexahydronaphthalen-1-one
CID 59968537
1-Cyclohex-3-en-1-yl-1-iminopropan-2-one
CID 89105658
6-Imino-2,3,4,4a,5,8a-hexahydronaphthalen-1-one
CID 90712963
1-(4-Iminocyclohex-2-en-1-yl)ethanone
CID 90892543
8-Imino-1,3,5,8a-tetrahydronaphthalen-2-one
CID 91425909
6-imino-4a-methyl-3,4,5,8a-tetrahydro-2H-naphthalen-1-one
CID 123160987
3-Imino-2-(2-methylhexa-3,5-dienyl)cyclohexan-1-one
CID 123323603
3-Imino-2-(2-methylidenehexa-3,5-dienyl)cyclohexan-1-one
CID 124025671
3-Imino-3a,4,7,7a-tetrahydroinden-1-one
CID 134287895
1-Imino-4a,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 141766654
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ylidene)-3-iminoheptan-2-one
CID 144100653

Frequently Asked Questions

What is the IUPAC name of 5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one?
The IUPAC name of 5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one (CID 57115373) is 5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for 5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one?
The canonical SMILES for 5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one is [H]/N=C1\CC=CC2CC(=O)CCC12.
What is the InChIKey of 5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one?
The InChIKey is IRKLACKSTIJBCO-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H13NO/c11-10-3-1-2-7-6-8(12)4-5-9(7)10/h1-2,7,9,11H,3-6H2/b11-10+.
What are the key properties of 5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one?
5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one has a molecular weight of 163.22 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-1,3,4,4a,6,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 57115373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).