1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione

C17H10FNO2 — CID 132525573

IUPAC1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione
SMILESC#CCNc1ccc(F)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H10FNO2/c1-2-9-19-13-8-7-12(18)14-15(13)17(21)11-6-4-3-5-10(11)16(14)20/h1,3-8,19H,9H2
InChIKeyXILOBVKTZNUUIV-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.65
Rot. Bonds2

About 1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione

1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione (PubChem CID 132525573) has the molecular formula C17H10FNO2 and a molecular weight of 279.27 g/mol. Its IUPAC name is 1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione
PubChem CID132525573
Molecular FormulaC17H10FNO2
Molecular Weight279.27 g/mol
Exact Mass279.07
IUPAC Name1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione
SMILESC#CCNc1ccc(F)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H10FNO2/c1-2-9-19-13-8-7-12(18)14-15(13)17(21)11-6-4-3-5-10(11)16(14)20/h1,3-8,19H,9H2
InChIKeyXILOBVKTZNUUIV-UHFFFAOYSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione?
The IUPAC name of 1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione (CID 132525573) is 1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione?
The canonical SMILES for 1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione is C#CCNc1ccc(F)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione?
The InChIKey is XILOBVKTZNUUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FNO2/c1-2-9-19-13-8-7-12(18)14-15(13)17(21)11-6-4-3-5-10(11)16(14)20/h1,3-8,19H,9H2.
What are the key properties of 1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione?
1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione has a molecular weight of 279.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(prop-2-ynylamino)anthracene-9,10-dione is sourced from PubChem (CID 132525573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).