2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate

C12H16N2O5 — CID 7445048

IUPAC2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate
SMILESCOc1cc(C[NH+]2CCOCC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C12H16N2O5/c1-18-11-7-9(6-10(12(11)15)14(16)17)8-13-2-4-19-5-3-13/h6-7,15H,2-5,8H2,1H3
InChIKeyAQNJKECETFJYOT-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.91
Rot. Bonds4

About 2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate

2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate (PubChem CID 7445048) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate.

Molecular Properties

Compound Name2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate
PubChem CID7445048
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate
SMILESCOc1cc(C[NH+]2CCOCC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C12H16N2O5/c1-18-11-7-9(6-10(12(11)15)14(16)17)8-13-2-4-19-5-3-13/h6-7,15H,2-5,8H2,1H3
InChIKeyAQNJKECETFJYOT-UHFFFAOYSA-N
XLogP-0.91
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.91
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

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-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate
CID 7378017
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
CID 6983014
4-[(3,5-dimethoxyphenyl)methyl]morpholin-4-ium
CID 6942878
2-(4-methoxy-2-nitrophenoxy)-N-[4-(morpholin-4-ium-4-ylmethyl)phenyl]acetamide
CID 9338299
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4755043
13-[(4-methoxyphenyl)methyl]-1,4,7,10-tetraoxa-13-azoniacyclopentadecane
CID 7065404
N-(5-methoxy-2-methyl-4-nitrophenyl)-2-morpholin-4-ium-4-ylacetamide
CID 8903926
4-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]morpholin-4-ium
CID 6935973
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
4-[3-(3-methyl-4-nitrophenoxy)propyl]morpholin-4-ium
CID 2297611

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate?
The IUPAC name of 2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate (CID 7445048) is 2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate.
What is the SMILES notation for 2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate?
The canonical SMILES for 2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate is COc1cc(C[NH+]2CCOCC2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate?
The InChIKey is AQNJKECETFJYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-18-11-7-9(6-10(12(11)15)14(16)17)8-13-2-4-19-5-3-13/h6-7,15H,2-5,8H2,1H3.
What are the key properties of 2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate?
2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate has a molecular weight of 268.27 g/mol, XLogP of -0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate is sourced from PubChem (CID 7445048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).