4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate

C14H20N2O5 — CID 7378017

IUPAC4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C[NH+]2C[C@@H](C)O[C@@H](C)C2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C14H20N2O5/c1-9-6-15(7-10(2)21-9)8-11-4-12(16(18)19)14(17)13(5-11)20-3/h4-5,9-10,17H,6-8H2,1-3H3/t9-,10+
InChIKeyBPBMXUKMXJKJNY-AOOOYVTPSA-N
MW296.32 g/mol
LogP-0.13
Rot. Bonds4

About 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate

4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate (PubChem CID 7378017) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate
PubChem CID7378017
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C[NH+]2C[C@@H](C)O[C@@H](C)C2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C14H20N2O5/c1-9-6-15(7-10(2)21-9)8-11-4-12(16(18)19)14(17)13(5-11)20-3/h4-5,9-10,17H,6-8H2,1-3H3/t9-,10+
InChIKeyBPBMXUKMXJKJNY-AOOOYVTPSA-N
XLogP-0.13
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.13
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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Related Compounds

2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate
CID 7445048
4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate
CID 7439306
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate
CID 7446438
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
CID 6983014
(2R,6R)-2,6-dimethyl-4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
CID 2181659
2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8900026
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4755043
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
4-(1,3-dioxolan-2-yl)-5-methoxy-2-nitrophenol
CID 134226494
2-methoxy-6-nitro-4-(sulfanylmethyl)phenol
CID 116987643
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8871473

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate (CID 7378017) is 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate is COc1cc(C[NH+]2C[C@@H](C)O[C@@H](C)C2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is BPBMXUKMXJKJNY-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9-6-15(7-10(2)21-9)8-11-4-12(16(18)19)14(17)13(5-11)20-3/h4-5,9-10,17H,6-8H2,1-3H3/t9-,10+.
What are the key properties of 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate?
4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 296.32 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7378017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).