1-(6-aminopyren-1-yl)ethanone

C18H13NO — CID 71370113

IUPAC1-(6-aminopyren-1-yl)ethanone
SMILESCC(=O)c1ccc2ccc3c(N)ccc4ccc1c2c43
InChIInChI=1S/C18H13NO/c1-10(20)13-6-2-11-4-8-15-16(19)9-5-12-3-7-14(13)17(11)18(12)15/h2-9H,19H2,1H3
InChIKeyYDIWMXNUOFSHSN-UHFFFAOYSA-N
MW259.31 g/mol
LogP4.37
Rot. Bonds1

About 1-(6-aminopyren-1-yl)ethanone

1-(6-aminopyren-1-yl)ethanone (PubChem CID 71370113) has the molecular formula C18H13NO and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(6-aminopyren-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-aminopyren-1-yl)ethanone
PubChem CID71370113
Molecular FormulaC18H13NO
Molecular Weight259.31 g/mol
Exact Mass259.10
IUPAC Name1-(6-aminopyren-1-yl)ethanone
SMILESCC(=O)c1ccc2ccc3c(N)ccc4ccc1c2c43
InChIInChI=1S/C18H13NO/c1-10(20)13-6-2-11-4-8-15-16(19)9-5-12-3-7-14(13)17(11)18(12)15/h2-9H,19H2,1H3
InChIKeyYDIWMXNUOFSHSN-UHFFFAOYSA-N
XLogP4.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-aminopyren-1-yl)ethanone?
The IUPAC name of 1-(6-aminopyren-1-yl)ethanone (CID 71370113) is 1-(6-aminopyren-1-yl)ethanone.
What is the SMILES notation for 1-(6-aminopyren-1-yl)ethanone?
The canonical SMILES for 1-(6-aminopyren-1-yl)ethanone is CC(=O)c1ccc2ccc3c(N)ccc4ccc1c2c43.
What is the InChIKey of 1-(6-aminopyren-1-yl)ethanone?
The InChIKey is YDIWMXNUOFSHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO/c1-10(20)13-6-2-11-4-8-15-16(19)9-5-12-3-7-14(13)17(11)18(12)15/h2-9H,19H2,1H3.
What are the key properties of 1-(6-aminopyren-1-yl)ethanone?
1-(6-aminopyren-1-yl)ethanone has a molecular weight of 259.31 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopyren-1-yl)ethanone is sourced from PubChem (CID 71370113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).