6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid

C10H8N2O7 — CID 117060172

IUPAC6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1CCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O1
InChIInChI=1S/C10H8N2O7/c13-10(14)8-2-1-5-3-6(11(15)16)4-7(12(17)18)9(5)19-8/h3-4,8H,1-2H2,(H,13,14)
InChIKeyYYULGVYLSQGCRW-UHFFFAOYSA-N
MW268.18 g/mol
LogP1.28
Rot. Bonds3

About 6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid

6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 117060172) has the molecular formula C10H8N2O7 and a molecular weight of 268.18 g/mol. Its IUPAC name is 6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID117060172
Molecular FormulaC10H8N2O7
Molecular Weight268.18 g/mol
Exact Mass268.03
IUPAC Name6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1CCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O1
InChIInChI=1S/C10H8N2O7/c13-10(14)8-2-1-5-3-6(11(15)16)4-7(12(17)18)9(5)19-8/h3-4,8H,1-2H2,(H,13,14)
InChIKeyYYULGVYLSQGCRW-UHFFFAOYSA-N
XLogP1.28
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 117060172) is 6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid is O=C(O)C1CCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O1.
What is the InChIKey of 6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is YYULGVYLSQGCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O7/c13-10(14)8-2-1-5-3-6(11(15)16)4-7(12(17)18)9(5)19-8/h3-4,8H,1-2H2,(H,13,14).
What are the key properties of 6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid?
6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 268.18 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dinitro-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 117060172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).