1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one

C18H15NO — CID 141293956

IUPAC1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1c(C)cc2cc3ccccc3cc2c1N
InChIInChI=1S/C18H15NO/c1-3-16(20)17-11(2)8-14-9-12-6-4-5-7-13(12)10-15(14)18(17)19/h3-10H,1,19H2,2H3
InChIKeyWIJYOFJWZKKLEX-UHFFFAOYSA-N
MW261.32 g/mol
LogP4.25
Rot. Bonds2

About 1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one

1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one (PubChem CID 141293956) has the molecular formula C18H15NO and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one
PubChem CID141293956
Molecular FormulaC18H15NO
Molecular Weight261.32 g/mol
Exact Mass261.12
IUPAC Name1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one
SMILESC=CC(=O)c1c(C)cc2cc3ccccc3cc2c1N
InChIInChI=1S/C18H15NO/c1-3-16(20)17-11(2)8-14-9-12-6-4-5-7-13(12)10-15(14)18(17)19/h3-10H,1,19H2,2H3
InChIKeyWIJYOFJWZKKLEX-UHFFFAOYSA-N
XLogP4.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one (CID 141293956) is 1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one is C=CC(=O)c1c(C)cc2cc3ccccc3cc2c1N.
What is the InChIKey of 1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one?
The InChIKey is WIJYOFJWZKKLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO/c1-3-16(20)17-11(2)8-14-9-12-6-4-5-7-13(12)10-15(14)18(17)19/h3-10H,1,19H2,2H3.
What are the key properties of 1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one?
1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one has a molecular weight of 261.32 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-3-methylanthracen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 141293956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).