6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one

C13H15NO — CID 173370676

IUPAC6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one
SMILESCc1ccccc1C(=O)CC=CC=CN
InChIInChI=1S/C13H15NO/c1-11-7-4-5-8-12(11)13(15)9-3-2-6-10-14/h2-8,10H,9,14H2,1H3
InChIKeyLQLHFCNBXXULMZ-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.60
Rot. Bonds4

About 6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one

6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one (PubChem CID 173370676) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one.

Molecular Properties

Compound Name6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one
PubChem CID173370676
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one
SMILESCc1ccccc1C(=O)CC=CC=CN
InChIInChI=1S/C13H15NO/c1-11-7-4-5-8-12(11)13(15)9-3-2-6-10-14/h2-8,10H,9,14H2,1H3
InChIKeyLQLHFCNBXXULMZ-UHFFFAOYSA-N
XLogP2.60
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one?
The IUPAC name of 6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one (CID 173370676) is 6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one.
What is the SMILES notation for 6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one?
The canonical SMILES for 6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one is Cc1ccccc1C(=O)CC=CC=CN.
What is the InChIKey of 6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one?
The InChIKey is LQLHFCNBXXULMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-11-7-4-5-8-12(11)13(15)9-3-2-6-10-14/h2-8,10H,9,14H2,1H3.
What are the key properties of 6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one?
6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one has a molecular weight of 201.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2-methylphenyl)hexa-3,5-dien-1-one is sourced from PubChem (CID 173370676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).