4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid

C22H13NO5 — CID 155606415

IUPAC4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H13NO5/c24-19-15-3-1-2-4-16(15)20(25)18-11-13(7-10-17(18)19)21(26)23-14-8-5-12(6-9-14)22(27)28/h1-11H,(H,23,26)(H,27,28)
InChIKeyBLFMQUGTHNRCHS-UHFFFAOYSA-N
MW371.35 g/mol
LogP3.41
Rot. Bonds3

About 4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid

4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid (PubChem CID 155606415) has the molecular formula C22H13NO5 and a molecular weight of 371.35 g/mol. Its IUPAC name is 4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid
PubChem CID155606415
Molecular FormulaC22H13NO5
Molecular Weight371.35 g/mol
Exact Mass371.08
IUPAC Name4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C22H13NO5/c24-19-15-3-1-2-4-16(15)20(25)18-11-13(7-10-17(18)19)21(26)23-14-8-5-12(6-9-14)22(27)28/h1-11H,(H,23,26)(H,27,28)
InChIKeyBLFMQUGTHNRCHS-UHFFFAOYSA-N
XLogP3.41
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971
N-(4-chlorophenyl)-9-oxofluorene-2-carboxamide
CID 42064363
4-[[2-(1,3-dioxoisoindol-2-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3681943
9-oxo-N-[4-(2-oxopyrrolidin-1-yl)phenyl]fluorene-2-carboxamide
CID 24618194
lithium;9,10-dioxoanthracene-2-carboxylic acid;hydride
CID 174801705
9,10-dioxoanthracene-2-carboxylic acid;gold
CID 175791261
N-(3-methylphenyl)-9-oxofluorene-2-carboxamide
CID 42064187
methyl 2-[[2-[4-[(9-oxofluorene-2-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 55781819
N-[4-[[4-hydroxy-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]phenyl]-9,10-dioxoanthracene-2-carboxamide
CID 146542595
N-[4-(2-morpholin-4-ylethyl)phenyl]-9-oxofluorene-2-carboxamide
CID 55905281
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
CID 14250673
N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2892787

Frequently Asked Questions

What is the IUPAC name of 4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid (CID 155606415) is 4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid?
The InChIKey is BLFMQUGTHNRCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO5/c24-19-15-3-1-2-4-16(15)20(25)18-11-13(7-10-17(18)19)21(26)23-14-8-5-12(6-9-14)22(27)28/h1-11H,(H,23,26)(H,27,28).
What are the key properties of 4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid?
4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid has a molecular weight of 371.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9,10-dioxoanthracene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 155606415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).