2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid

C18H13NO4 — CID 139606526

IUPAC2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid
SMILESC=CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O
InChIInChI=1S/C18H13NO4/c1-2-13(18(22)23)19-14-9-5-8-12-15(14)17(21)11-7-4-3-6-10(11)16(12)20/h2-9,13,19H,1H2,(H,22,23)
InChIKeyFUFWIQKIXMFABP-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.51
Rot. Bonds4

About 2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid

2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid (PubChem CID 139606526) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid.

Molecular Properties

Compound Name2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid
PubChem CID139606526
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid
SMILESC=CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O
InChIInChI=1S/C18H13NO4/c1-2-13(18(22)23)19-14-9-5-8-12-15(14)17(21)11-7-4-3-6-10(11)16(12)20/h2-9,13,19H,1H2,(H,22,23)
InChIKeyFUFWIQKIXMFABP-UHFFFAOYSA-N
XLogP2.51
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.51
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 2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid?
The IUPAC name of 2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid (CID 139606526) is 2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid.
What is the SMILES notation for 2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid?
The canonical SMILES for 2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid is C=CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)O.
What is the InChIKey of 2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid?
The InChIKey is FUFWIQKIXMFABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-2-13(18(22)23)19-14-9-5-8-12-15(14)17(21)11-7-4-3-6-10(11)16(12)20/h2-9,13,19H,1H2,(H,22,23).
What are the key properties of 2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid?
2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9,10-dioxoanthracen-1-yl)amino]but-3-enoic acid is sourced from PubChem (CID 139606526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).