4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid

C10H10N2O5 — CID 82046102

IUPAC4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid
SMILESNC1(C(=O)O)CCOc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H10N2O5/c11-10(9(13)14)3-4-17-8-2-1-6(12(15)16)5-7(8)10/h1-2,5H,3-4,11H2,(H,13,14)
InChIKeyAYSJNXRWYLZHMD-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.62
Rot. Bonds2

About 4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid

4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid (PubChem CID 82046102) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid
PubChem CID82046102
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid
SMILESNC1(C(=O)O)CCOc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H10N2O5/c11-10(9(13)14)3-4-17-8-2-1-6(12(15)16)5-7(8)10/h1-2,5H,3-4,11H2,(H,13,14)
InChIKeyAYSJNXRWYLZHMD-UHFFFAOYSA-N
XLogP0.62
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid?
The IUPAC name of 4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid (CID 82046102) is 4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid.
What is the SMILES notation for 4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid?
The canonical SMILES for 4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid is NC1(C(=O)O)CCOc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid?
The InChIKey is AYSJNXRWYLZHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c11-10(9(13)14)3-4-17-8-2-1-6(12(15)16)5-7(8)10/h1-2,5H,3-4,11H2,(H,13,14).
What are the key properties of 4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid?
4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid has a molecular weight of 238.20 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid is sourced from PubChem (CID 82046102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).