phenyl 1-amino-9,10-dioxoanthracene-2-carboxylate

C21H13NO4 — CID 2835177

IUPACphenyl 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESNc1c(C(=O)Oc2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H13NO4/c22-18-16(21(25)26-12-6-2-1-3-7-12)11-10-15-17(18)20(24)14-9-5-4-8-13(14)19(15)23/h1-11H,22H2
InChIKeyTVOHODCSYVIPTF-UHFFFAOYSA-N
MW343.34 g/mol
LogP3.26
Rot. Bonds2

About phenyl 1-amino-9,10-dioxoanthracene-2-carboxylate

phenyl 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 2835177) has the molecular formula C21H13NO4 and a molecular weight of 343.34 g/mol. Its IUPAC name is phenyl 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Namephenyl 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID2835177
Molecular FormulaC21H13NO4
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Namephenyl 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESNc1c(C(=O)Oc2ccccc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H13NO4/c22-18-16(21(25)26-12-6-2-1-3-7-12)11-10-15-17(18)20(24)14-9-5-4-8-13(14)19(15)23/h1-11H,22H2
InChIKeyTVOHODCSYVIPTF-UHFFFAOYSA-N
XLogP3.26
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of phenyl 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 2835177) is phenyl 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for phenyl 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for phenyl 1-amino-9,10-dioxoanthracene-2-carboxylate is Nc1c(C(=O)Oc2ccccc2)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of phenyl 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is TVOHODCSYVIPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO4/c22-18-16(21(25)26-12-6-2-1-3-7-12)11-10-15-17(18)20(24)14-9-5-4-8-13(14)19(15)23/h1-11H,22H2.
What are the key properties of phenyl 1-amino-9,10-dioxoanthracene-2-carboxylate?
phenyl 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 2835177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).