3-(morpholine-4-carbonyl)-6-nitrochromen-2-one

C14H12N2O6 — CID 559406

IUPAC3-(morpholine-4-carbonyl)-6-nitrochromen-2-one
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCOCC1
InChIInChI=1S/C14H12N2O6/c17-13(15-3-5-21-6-4-15)11-8-9-7-10(16(19)20)1-2-12(9)22-14(11)18/h1-2,7-8H,3-6H2
InChIKeyCFIQVWWGTNUOJB-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.17
Rot. Bonds2

About 3-(morpholine-4-carbonyl)-6-nitrochromen-2-one

3-(morpholine-4-carbonyl)-6-nitrochromen-2-one (PubChem CID 559406) has the molecular formula C14H12N2O6 and a molecular weight of 304.26 g/mol. Its IUPAC name is 3-(morpholine-4-carbonyl)-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-(morpholine-4-carbonyl)-6-nitrochromen-2-one
PubChem CID559406
Molecular FormulaC14H12N2O6
Molecular Weight304.26 g/mol
Exact Mass304.07
IUPAC Name3-(morpholine-4-carbonyl)-6-nitrochromen-2-one
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCOCC1
InChIInChI=1S/C14H12N2O6/c17-13(15-3-5-21-6-4-15)11-8-9-7-10(16(19)20)1-2-12(9)22-14(11)18/h1-2,7-8H,3-6H2
InChIKeyCFIQVWWGTNUOJB-UHFFFAOYSA-N
XLogP1.17
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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 3-(morpholine-4-carbonyl)-6-nitrochromen-2-one?
The IUPAC name of 3-(morpholine-4-carbonyl)-6-nitrochromen-2-one (CID 559406) is 3-(morpholine-4-carbonyl)-6-nitrochromen-2-one.
What is the SMILES notation for 3-(morpholine-4-carbonyl)-6-nitrochromen-2-one?
The canonical SMILES for 3-(morpholine-4-carbonyl)-6-nitrochromen-2-one is O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCOCC1.
What is the InChIKey of 3-(morpholine-4-carbonyl)-6-nitrochromen-2-one?
The InChIKey is CFIQVWWGTNUOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6/c17-13(15-3-5-21-6-4-15)11-8-9-7-10(16(19)20)1-2-12(9)22-14(11)18/h1-2,7-8H,3-6H2.
What are the key properties of 3-(morpholine-4-carbonyl)-6-nitrochromen-2-one?
3-(morpholine-4-carbonyl)-6-nitrochromen-2-one has a molecular weight of 304.26 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholine-4-carbonyl)-6-nitrochromen-2-one is sourced from PubChem (CID 559406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).