1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile

C20H15N3O3 — CID 154139528

IUPAC1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile
SMILESCCCCNc1c(C#N)c(C#N)c(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H15N3O3/c1-2-3-8-23-17-13(9-21)14(10-22)20(26)16-15(17)18(24)11-6-4-5-7-12(11)19(16)25/h4-7,23,26H,2-3,8H2,1H3
InChIKeyMNMPHLLSRDBNBR-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.12
Rot. Bonds4

About 1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile

1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile (PubChem CID 154139528) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile.

Molecular Properties

Compound Name1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile
PubChem CID154139528
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile
SMILESCCCCNc1c(C#N)c(C#N)c(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H15N3O3/c1-2-3-8-23-17-13(9-21)14(10-22)20(26)16-15(17)18(24)11-6-4-5-7-12(11)19(16)25/h4-7,23,26H,2-3,8H2,1H3
InChIKeyMNMPHLLSRDBNBR-UHFFFAOYSA-N
XLogP3.12
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile?
The IUPAC name of 1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile (CID 154139528) is 1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile.
What is the SMILES notation for 1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile?
The canonical SMILES for 1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile is CCCCNc1c(C#N)c(C#N)c(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile?
The InChIKey is MNMPHLLSRDBNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c1-2-3-8-23-17-13(9-21)14(10-22)20(26)16-15(17)18(24)11-6-4-5-7-12(11)19(16)25/h4-7,23,26H,2-3,8H2,1H3.
What are the key properties of 1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile?
1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile has a molecular weight of 345.36 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-4-hydroxy-9,10-dioxoanthracene-2,3-dicarbonitrile is sourced from PubChem (CID 154139528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).