1,8-bis(prop-2-enylamino)anthracene-9,10-dione

C20H18N2O2 — CID 66781266

IUPAC1,8-bis(prop-2-enylamino)anthracene-9,10-dione
SMILESC=CCNc1cccc2c1C(=O)c1c(NCC=C)cccc1C2=O
InChIInChI=1S/C20H18N2O2/c1-3-11-21-15-9-5-7-13-17(15)20(24)18-14(19(13)23)8-6-10-16(18)22-12-4-2/h3-10,21-22H,1-2,11-12H2
InChIKeyDBKNBKKGNGMTHC-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.66
Rot. Bonds6

About 1,8-bis(prop-2-enylamino)anthracene-9,10-dione

1,8-bis(prop-2-enylamino)anthracene-9,10-dione (PubChem CID 66781266) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1,8-bis(prop-2-enylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis(prop-2-enylamino)anthracene-9,10-dione
PubChem CID66781266
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name1,8-bis(prop-2-enylamino)anthracene-9,10-dione
SMILESC=CCNc1cccc2c1C(=O)c1c(NCC=C)cccc1C2=O
InChIInChI=1S/C20H18N2O2/c1-3-11-21-15-9-5-7-13-17(15)20(24)18-14(19(13)23)8-6-10-16(18)22-12-4-2/h3-10,21-22H,1-2,11-12H2
InChIKeyDBKNBKKGNGMTHC-UHFFFAOYSA-N
XLogP3.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis(prop-2-enylamino)anthracene-9,10-dione?
The IUPAC name of 1,8-bis(prop-2-enylamino)anthracene-9,10-dione (CID 66781266) is 1,8-bis(prop-2-enylamino)anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis(prop-2-enylamino)anthracene-9,10-dione?
The canonical SMILES for 1,8-bis(prop-2-enylamino)anthracene-9,10-dione is C=CCNc1cccc2c1C(=O)c1c(NCC=C)cccc1C2=O.
What is the InChIKey of 1,8-bis(prop-2-enylamino)anthracene-9,10-dione?
The InChIKey is DBKNBKKGNGMTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-3-11-21-15-9-5-7-13-17(15)20(24)18-14(19(13)23)8-6-10-16(18)22-12-4-2/h3-10,21-22H,1-2,11-12H2.
What are the key properties of 1,8-bis(prop-2-enylamino)anthracene-9,10-dione?
1,8-bis(prop-2-enylamino)anthracene-9,10-dione has a molecular weight of 318.38 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(prop-2-enylamino)anthracene-9,10-dione is sourced from PubChem (CID 66781266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).