(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

C13H17N3O4 — CID 104890954

IUPAC(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2N)C[C@H](C)O1
InChIInChI=1S/C13H17N3O4/c1-8-6-15(7-9(2)20-8)13(17)11-5-10(16(18)19)3-4-12(11)14/h3-5,8-9H,6-7,14H2,1-2H3/t8-,9+
InChIKeyHPNVAGQSEXSPNC-DTORHVGOSA-N
MW279.30 g/mol
LogP1.43
Rot. Bonds2

About (2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone

(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 104890954) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID104890954
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2N)C[C@H](C)O1
InChIInChI=1S/C13H17N3O4/c1-8-6-15(7-9(2)20-8)13(17)11-5-10(16(18)19)3-4-12(11)14/h3-5,8-9H,6-7,14H2,1-2H3/t8-,9+
InChIKeyHPNVAGQSEXSPNC-DTORHVGOSA-N
XLogP1.43
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.43
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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Related Compounds

(2-amino-5-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968890
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990358
(2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103538514
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
(2,6-dimethylmorpholin-4-yl)-(3-nitrophenyl)methanone
CID 2832217
3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitrochromen-2-one
CID 892411
(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
(2-amino-5-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 62155670
(2-amino-5-nitrophenyl)-(3-methylmorpholin-4-yl)methanone
CID 62059334
(2-bromo-5-fluoro-3-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 96536538
(3-amino-4-methylpyrrolidin-1-yl)-(2-methyl-4-nitrophenyl)methanone
CID 103575990

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of (2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone (CID 104890954) is (2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for (2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for (2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)c2cc([N+](=O)[O-])ccc2N)C[C@H](C)O1.
What is the InChIKey of (2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is HPNVAGQSEXSPNC-DTORHVGOSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-6-15(7-9(2)20-8)13(17)11-5-10(16(18)19)3-4-12(11)14/h3-5,8-9H,6-7,14H2,1-2H3/t8-,9+.
What are the key properties of (2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone?
(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 279.30 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 104890954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).