3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one

C16H16N2O6 — CID 892411

IUPAC3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one
SMILESC[C@@H]1CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)C[C@H](C)O1
InChIInChI=1S/C16H16N2O6/c1-9-7-17(8-10(2)23-9)15(19)13-6-11-5-12(18(21)22)3-4-14(11)24-16(13)20/h3-6,9-10H,7-8H2,1-2H3/t9-,10+
InChIKeyPNQYUGPZNTWRKO-AOOOYVTPSA-N
MW332.31 g/mol
LogP1.95
Rot. Bonds2

About 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one

3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one (PubChem CID 892411) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one
PubChem CID892411
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one
SMILESC[C@@H]1CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)C[C@H](C)O1
InChIInChI=1S/C16H16N2O6/c1-9-7-17(8-10(2)23-9)15(19)13-6-11-5-12(18(21)22)3-4-14(11)24-16(13)20/h3-6,9-10H,7-8H2,1-2H3/t9-,10+
InChIKeyPNQYUGPZNTWRKO-AOOOYVTPSA-N
XLogP1.95
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.95
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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Related Compounds

(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
3-(4-benzhydrylpiperazine-1-carbonyl)-6-nitrochromen-2-one
CID 34116911
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-(5-nitroindol-1-yl)ethanone
CID 94820383
N-methyl-6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 4914940
N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide
CID 22299683
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
(2,6-dimethylmorpholin-4-yl)-(2-methyl-3-nitrophenyl)methanone
CID 5198089
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one?
The IUPAC name of 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one (CID 892411) is 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one.
What is the SMILES notation for 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one?
The canonical SMILES for 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one is C[C@@H]1CN(C(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)C[C@H](C)O1.
What is the InChIKey of 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one?
The InChIKey is PNQYUGPZNTWRKO-AOOOYVTPSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-9-7-17(8-10(2)23-9)15(19)13-6-11-5-12(18(21)22)3-4-14(11)24-16(13)20/h3-6,9-10H,7-8H2,1-2H3/t9-,10+.
What are the key properties of 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one?
3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one has a molecular weight of 332.31 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one is sourced from PubChem (CID 892411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).