1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid

C15H10N2O4 — CID 3358745

IUPAC1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid
SMILESNc1cc(C(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H10N2O4/c16-9-5-8(15(20)21)12(17)11-10(9)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,16-17H2,(H,20,21)
InChIKeyDNIHCFWMWZCKCQ-UHFFFAOYSA-N
MW282.26 g/mol
LogP1.32
Rot. Bonds1

About 1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid

1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid (PubChem CID 3358745) has the molecular formula C15H10N2O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid.

Molecular Properties

Compound Name1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid
PubChem CID3358745
Molecular FormulaC15H10N2O4
Molecular Weight282.26 g/mol
Exact Mass282.06
IUPAC Name1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid
SMILESNc1cc(C(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H10N2O4/c16-9-5-8(15(20)21)12(17)11-10(9)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,16-17H2,(H,20,21)
InChIKeyDNIHCFWMWZCKCQ-UHFFFAOYSA-N
XLogP1.32
TPSA123.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.32
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid?
The IUPAC name of 1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid (CID 3358745) is 1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid.
What is the SMILES notation for 1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid?
The canonical SMILES for 1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid is Nc1cc(C(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid?
The InChIKey is DNIHCFWMWZCKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4/c16-9-5-8(15(20)21)12(17)11-10(9)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,16-17H2,(H,20,21).
What are the key properties of 1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid?
1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 1.32, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-9,10-dioxoanthracene-2-carboxylic acid is sourced from PubChem (CID 3358745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).