2-(2,4-dinitronaphthalen-1-yl)propanedioic acid

C13H8N2O8 — CID 18761404

IUPAC2-(2,4-dinitronaphthalen-1-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H8N2O8/c16-12(17)11(13(18)19)10-7-4-2-1-3-6(7)8(14(20)21)5-9(10)15(22)23/h1-5,11H,(H,16,17)(H,18,19)
InChIKeyYWFSAKOAEMMEFK-UHFFFAOYSA-N
MW320.21 g/mol
LogP1.91
Rot. Bonds5

About 2-(2,4-dinitronaphthalen-1-yl)propanedioic acid

2-(2,4-dinitronaphthalen-1-yl)propanedioic acid (PubChem CID 18761404) has the molecular formula C13H8N2O8 and a molecular weight of 320.21 g/mol. Its IUPAC name is 2-(2,4-dinitronaphthalen-1-yl)propanedioic acid.

Molecular Properties

Compound Name2-(2,4-dinitronaphthalen-1-yl)propanedioic acid
PubChem CID18761404
Molecular FormulaC13H8N2O8
Molecular Weight320.21 g/mol
Exact Mass320.03
IUPAC Name2-(2,4-dinitronaphthalen-1-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H8N2O8/c16-12(17)11(13(18)19)10-7-4-2-1-3-6(7)8(14(20)21)5-9(10)15(22)23/h1-5,11H,(H,16,17)(H,18,19)
InChIKeyYWFSAKOAEMMEFK-UHFFFAOYSA-N
XLogP1.91
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 2-(2,4-dinitronaphthalen-1-yl)propanedioic acid?
The IUPAC name of 2-(2,4-dinitronaphthalen-1-yl)propanedioic acid (CID 18761404) is 2-(2,4-dinitronaphthalen-1-yl)propanedioic acid.
What is the SMILES notation for 2-(2,4-dinitronaphthalen-1-yl)propanedioic acid?
The canonical SMILES for 2-(2,4-dinitronaphthalen-1-yl)propanedioic acid is O=C(O)C(C(=O)O)c1c([N+](=O)[O-])cc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 2-(2,4-dinitronaphthalen-1-yl)propanedioic acid?
The InChIKey is YWFSAKOAEMMEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O8/c16-12(17)11(13(18)19)10-7-4-2-1-3-6(7)8(14(20)21)5-9(10)15(22)23/h1-5,11H,(H,16,17)(H,18,19).
What are the key properties of 2-(2,4-dinitronaphthalen-1-yl)propanedioic acid?
2-(2,4-dinitronaphthalen-1-yl)propanedioic acid has a molecular weight of 320.21 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitronaphthalen-1-yl)propanedioic acid is sourced from PubChem (CID 18761404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).