(4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid

C15H9NO6 — CID 98055428

IUPAC(4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid
SMILESO=C(O)C1=C[C@H]2C(=O)c3cc([N+](=O)[O-])ccc3C(=O)[C@H]2C=C1
InChIInChI=1S/C15H9NO6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)12-6-8(16(21)22)2-4-10(12)13/h1-6,9,11H,(H,19,20)/t9-,11+/m0/s1
InChIKeyHTXOTCFCZOABTO-GXSJLCMTSA-N
MW299.24 g/mol
LogP1.79
Rot. Bonds2

About (4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid

(4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid (PubChem CID 98055428) has the molecular formula C15H9NO6 and a molecular weight of 299.24 g/mol. Its IUPAC name is (4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid
PubChem CID98055428
Molecular FormulaC15H9NO6
Molecular Weight299.24 g/mol
Exact Mass299.04
IUPAC Name(4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid
SMILESO=C(O)C1=C[C@H]2C(=O)c3cc([N+](=O)[O-])ccc3C(=O)[C@H]2C=C1
InChIInChI=1S/C15H9NO6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)12-6-8(16(21)22)2-4-10(12)13/h1-6,9,11H,(H,19,20)/t9-,11+/m0/s1
InChIKeyHTXOTCFCZOABTO-GXSJLCMTSA-N
XLogP1.79
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid?
The IUPAC name of (4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid (CID 98055428) is (4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid.
What is the SMILES notation for (4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid?
The canonical SMILES for (4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid is O=C(O)C1=C[C@H]2C(=O)c3cc([N+](=O)[O-])ccc3C(=O)[C@H]2C=C1.
What is the InChIKey of (4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid?
The InChIKey is HTXOTCFCZOABTO-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H9NO6/c17-13-9-3-1-7(15(19)20)5-11(9)14(18)12-6-8(16(21)22)2-4-10(12)13/h1-6,9,11H,(H,19,20)/t9-,11+/m0/s1.
What are the key properties of (4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid?
(4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid has a molecular weight of 299.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid is sourced from PubChem (CID 98055428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).