3-butyl-4-iminocyclohexa-2,5-dien-1-one

C10H13NO — CID 70560901

IUPAC3-butyl-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C=C1CCCC
InChIInChI=1S/C10H13NO/c1-2-3-4-8-7-9(12)5-6-10(8)11/h5-7,11H,2-4H2,1H3/b11-10+
InChIKeyZIDSJXPILQIAHY-ZHACJKMWSA-N
MW163.22 g/mol
LogP2.26
Rot. Bonds3

About 3-butyl-4-iminocyclohexa-2,5-dien-1-one

3-butyl-4-iminocyclohexa-2,5-dien-1-one (PubChem CID 70560901) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-butyl-4-iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-butyl-4-iminocyclohexa-2,5-dien-1-one
PubChem CID70560901
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name3-butyl-4-iminocyclohexa-2,5-dien-1-one
SMILES[H]/N=C1\C=CC(=O)C=C1CCCC
InChIInChI=1S/C10H13NO/c1-2-3-4-8-7-9(12)5-6-10(8)11/h5-7,11H,2-4H2,1H3/b11-10+
InChIKeyZIDSJXPILQIAHY-ZHACJKMWSA-N
XLogP2.26
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 3-butyl-4-iminocyclohexa-2,5-dien-1-one (CID 70560901) is 3-butyl-4-iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-butyl-4-iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-butyl-4-iminocyclohexa-2,5-dien-1-one is [H]/N=C1\C=CC(=O)C=C1CCCC.
What is the InChIKey of 3-butyl-4-iminocyclohexa-2,5-dien-1-one?
The InChIKey is ZIDSJXPILQIAHY-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H13NO/c1-2-3-4-8-7-9(12)5-6-10(8)11/h5-7,11H,2-4H2,1H3/b11-10+.
What are the key properties of 3-butyl-4-iminocyclohexa-2,5-dien-1-one?
3-butyl-4-iminocyclohexa-2,5-dien-1-one has a molecular weight of 163.22 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 70560901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).