2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one

C17H20N2O5 — CID 618774

IUPAC2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one
SMILESCC(C)C(=O)C1=Cc2cc([N+](=O)[O-])ccc2OC1N1CCOCC1
InChIInChI=1S/C17H20N2O5/c1-11(2)16(20)14-10-12-9-13(19(21)22)3-4-15(12)24-17(14)18-5-7-23-8-6-18/h3-4,9-11,17H,5-8H2,1-2H3
InChIKeyFQFOANNTVMYKIM-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.25
Rot. Bonds4

About 2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one

2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one (PubChem CID 618774) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one
PubChem CID618774
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one
SMILESCC(C)C(=O)C1=Cc2cc([N+](=O)[O-])ccc2OC1N1CCOCC1
InChIInChI=1S/C17H20N2O5/c1-11(2)16(20)14-10-12-9-13(19(21)22)3-4-15(12)24-17(14)18-5-7-23-8-6-18/h3-4,9-11,17H,5-8H2,1-2H3
InChIKeyFQFOANNTVMYKIM-UHFFFAOYSA-N
XLogP2.25
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
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 2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one (CID 618774) is 2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one is CC(C)C(=O)C1=Cc2cc([N+](=O)[O-])ccc2OC1N1CCOCC1.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one?
The InChIKey is FQFOANNTVMYKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-11(2)16(20)14-10-12-9-13(19(21)22)3-4-15(12)24-17(14)18-5-7-23-8-6-18/h3-4,9-11,17H,5-8H2,1-2H3.
What are the key properties of 2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one?
2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one has a molecular weight of 332.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-yl-6-nitro-2H-chromen-3-yl)propan-1-one is sourced from PubChem (CID 618774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).