(4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone

C16H15NO — CID 66395210

IUPAC(4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone
SMILESCc1cc(C(=O)C2Cc3ccccc32)ccc1N
InChIInChI=1S/C16H15NO/c1-10-8-12(6-7-15(10)17)16(18)14-9-11-4-2-3-5-13(11)14/h2-8,14H,9,17H2,1H3
InChIKeyXXSKSUFYZMPFQG-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.10
Rot. Bonds2

About (4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone

(4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone (PubChem CID 66395210) has the molecular formula C16H15NO and a molecular weight of 237.30 g/mol. Its IUPAC name is (4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone.

Molecular Properties

Compound Name(4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone
PubChem CID66395210
Molecular FormulaC16H15NO
Molecular Weight237.30 g/mol
Exact Mass237.12
IUPAC Name(4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone
SMILESCc1cc(C(=O)C2Cc3ccccc32)ccc1N
InChIInChI=1S/C16H15NO/c1-10-8-12(6-7-15(10)17)16(18)14-9-11-4-2-3-5-13(11)14/h2-8,14H,9,17H2,1H3
InChIKeyXXSKSUFYZMPFQG-UHFFFAOYSA-N
XLogP3.10
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone?
The IUPAC name of (4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone (CID 66395210) is (4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone.
What is the SMILES notation for (4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone?
The canonical SMILES for (4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone is Cc1cc(C(=O)C2Cc3ccccc32)ccc1N.
What is the InChIKey of (4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone?
The InChIKey is XXSKSUFYZMPFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO/c1-10-8-12(6-7-15(10)17)16(18)14-9-11-4-2-3-5-13(11)14/h2-8,14H,9,17H2,1H3.
What are the key properties of (4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone?
(4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone has a molecular weight of 237.30 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylphenyl)-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)methanone is sourced from PubChem (CID 66395210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).