8-amino-6-nitro-2,3-dihydrochromen-4-one

C9H8N2O4 — CID 130054581

IUPAC8-amino-6-nitro-2,3-dihydrochromen-4-one
SMILESNc1cc([N+](=O)[O-])cc2c1OCCC2=O
InChIInChI=1S/C9H8N2O4/c10-7-4-5(11(13)14)3-6-8(12)1-2-15-9(6)7/h3-4H,1-2,10H2
InChIKeyQHOKTHZYWRVTAK-UHFFFAOYSA-N
MW208.17 g/mol
LogP1.14
Rot. Bonds1

About 8-amino-6-nitro-2,3-dihydrochromen-4-one

8-amino-6-nitro-2,3-dihydrochromen-4-one (PubChem CID 130054581) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 8-amino-6-nitro-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name8-amino-6-nitro-2,3-dihydrochromen-4-one
PubChem CID130054581
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name8-amino-6-nitro-2,3-dihydrochromen-4-one
SMILESNc1cc([N+](=O)[O-])cc2c1OCCC2=O
InChIInChI=1S/C9H8N2O4/c10-7-4-5(11(13)14)3-6-8(12)1-2-15-9(6)7/h3-4H,1-2,10H2
InChIKeyQHOKTHZYWRVTAK-UHFFFAOYSA-N
XLogP1.14
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 8-amino-6-nitro-2,3-dihydrochromen-4-one?
The IUPAC name of 8-amino-6-nitro-2,3-dihydrochromen-4-one (CID 130054581) is 8-amino-6-nitro-2,3-dihydrochromen-4-one.
What is the SMILES notation for 8-amino-6-nitro-2,3-dihydrochromen-4-one?
The canonical SMILES for 8-amino-6-nitro-2,3-dihydrochromen-4-one is Nc1cc([N+](=O)[O-])cc2c1OCCC2=O.
What is the InChIKey of 8-amino-6-nitro-2,3-dihydrochromen-4-one?
The InChIKey is QHOKTHZYWRVTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c10-7-4-5(11(13)14)3-6-8(12)1-2-15-9(6)7/h3-4H,1-2,10H2.
What are the key properties of 8-amino-6-nitro-2,3-dihydrochromen-4-one?
8-amino-6-nitro-2,3-dihydrochromen-4-one has a molecular weight of 208.17 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-nitro-2,3-dihydrochromen-4-one is sourced from PubChem (CID 130054581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).