4-tert-butyl-2-iminonaphthalen-1-one

C14H15NO — CID 130194104

IUPAC4-tert-butyl-2-iminonaphthalen-1-one
SMILES[H]/N=C1\C=C(C(C)(C)C)c2ccccc2C1=O
InChIInChI=1S/C14H15NO/c1-14(2,3)11-8-12(15)13(16)10-7-5-4-6-9(10)11/h4-8,15H,1-3H3/b15-12+
InChIKeyFQXKPYDRLFZLLX-NTCAYCPXSA-N
MW213.28 g/mol
LogP3.33
Rot. Bonds

About 4-tert-butyl-2-iminonaphthalen-1-one

4-tert-butyl-2-iminonaphthalen-1-one (PubChem CID 130194104) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-tert-butyl-2-iminonaphthalen-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-iminonaphthalen-1-one
PubChem CID130194104
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name4-tert-butyl-2-iminonaphthalen-1-one
SMILES[H]/N=C1\C=C(C(C)(C)C)c2ccccc2C1=O
InChIInChI=1S/C14H15NO/c1-14(2,3)11-8-12(15)13(16)10-7-5-4-6-9(10)11/h4-8,15H,1-3H3/b15-12+
InChIKeyFQXKPYDRLFZLLX-NTCAYCPXSA-N
XLogP3.33
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-iminonaphthalen-1-one?
The IUPAC name of 4-tert-butyl-2-iminonaphthalen-1-one (CID 130194104) is 4-tert-butyl-2-iminonaphthalen-1-one.
What is the SMILES notation for 4-tert-butyl-2-iminonaphthalen-1-one?
The canonical SMILES for 4-tert-butyl-2-iminonaphthalen-1-one is [H]/N=C1\C=C(C(C)(C)C)c2ccccc2C1=O.
What is the InChIKey of 4-tert-butyl-2-iminonaphthalen-1-one?
The InChIKey is FQXKPYDRLFZLLX-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H15NO/c1-14(2,3)11-8-12(15)13(16)10-7-5-4-6-9(10)11/h4-8,15H,1-3H3/b15-12+.
What are the key properties of 4-tert-butyl-2-iminonaphthalen-1-one?
4-tert-butyl-2-iminonaphthalen-1-one has a molecular weight of 213.28 g/mol, XLogP of 3.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-iminonaphthalen-1-one is sourced from PubChem (CID 130194104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).