2-amino-7-benzyl-8-nitrochromen-4-one

C16H12N2O4 — CID 158748294

IUPAC2-amino-7-benzyl-8-nitrochromen-4-one
SMILESNc1cc(=O)c2ccc(Cc3ccccc3)c([N+](=O)[O-])c2o1
InChIInChI=1S/C16H12N2O4/c17-14-9-13(19)12-7-6-11(8-10-4-2-1-3-5-10)15(18(20)21)16(12)22-14/h1-7,9H,8,17H2
InChIKeyIYNYQYYNMXLVRP-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.87
Rot. Bonds3

About 2-amino-7-benzyl-8-nitrochromen-4-one

2-amino-7-benzyl-8-nitrochromen-4-one (PubChem CID 158748294) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-amino-7-benzyl-8-nitrochromen-4-one.

Molecular Properties

Compound Name2-amino-7-benzyl-8-nitrochromen-4-one
PubChem CID158748294
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name2-amino-7-benzyl-8-nitrochromen-4-one
SMILESNc1cc(=O)c2ccc(Cc3ccccc3)c([N+](=O)[O-])c2o1
InChIInChI=1S/C16H12N2O4/c17-14-9-13(19)12-7-6-11(8-10-4-2-1-3-5-10)15(18(20)21)16(12)22-14/h1-7,9H,8,17H2
InChIKeyIYNYQYYNMXLVRP-UHFFFAOYSA-N
XLogP2.87
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
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 2-amino-7-benzyl-8-nitrochromen-4-one?
The IUPAC name of 2-amino-7-benzyl-8-nitrochromen-4-one (CID 158748294) is 2-amino-7-benzyl-8-nitrochromen-4-one.
What is the SMILES notation for 2-amino-7-benzyl-8-nitrochromen-4-one?
The canonical SMILES for 2-amino-7-benzyl-8-nitrochromen-4-one is Nc1cc(=O)c2ccc(Cc3ccccc3)c([N+](=O)[O-])c2o1.
What is the InChIKey of 2-amino-7-benzyl-8-nitrochromen-4-one?
The InChIKey is IYNYQYYNMXLVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c17-14-9-13(19)12-7-6-11(8-10-4-2-1-3-5-10)15(18(20)21)16(12)22-14/h1-7,9H,8,17H2.
What are the key properties of 2-amino-7-benzyl-8-nitrochromen-4-one?
2-amino-7-benzyl-8-nitrochromen-4-one has a molecular weight of 296.28 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-benzyl-8-nitrochromen-4-one is sourced from PubChem (CID 158748294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).