4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine

C12H15N3O7 — CID 3770318

IUPAC4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine
SMILESCOc1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1OC
InChIInChI=1S/C12H15N3O7/c1-20-9-7-8(14(16)17)10(13-3-5-22-6-4-13)11(15(18)19)12(9)21-2/h7H,3-6H2,1-2H3
InChIKeyYOPUTDACEPMVPZ-UHFFFAOYSA-N
MW313.27 g/mol
LogP1.36
Rot. Bonds5

About 4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine

4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine (PubChem CID 3770318) has the molecular formula C12H15N3O7 and a molecular weight of 313.27 g/mol. Its IUPAC name is 4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine.

Molecular Properties

Compound Name4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine
PubChem CID3770318
Molecular FormulaC12H15N3O7
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine
SMILESCOc1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1OC
InChIInChI=1S/C12H15N3O7/c1-20-9-7-8(14(16)17)10(13-3-5-22-6-4-13)11(15(18)19)12(9)21-2/h7H,3-6H2,1-2H3
InChIKeyYOPUTDACEPMVPZ-UHFFFAOYSA-N
XLogP1.36
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

Morpholine, 4-(3-methoxy-4-nitrophenyl)-
CID 81388
N-(4,5-Dimethoxy-2-nitrophenyl)-4-morpholineethanamine
CID 72442
1,2-Ethanediamine, N,N-diethyl-N'-(4,5-dimethoxy-2-nitrophenyl)-
CID 98870
4,5-diethoxy-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 4785455
(5-Morpholin-4-yl-2,4-dinitrophenyl) propanoate
CID 155520931
(5-Morpholin-4-yl-2,4-dinitrophenyl) 3-methoxypropanoate
CID 155536771
(5-morpholin-4-yl-2,4-dinitrophenyl) N,N-dimethylcarbamate
CID 155538355
(5-Morpholin-4-yl-2,4-dinitrophenyl) 3-methylbutanoate
CID 155568691
Benzene, 1,2-dimethoxy-3,4,5-trinitro-
CID 222990
5,6,7-Trinitro-2,3-dihydro-1,4-benzodioxine
CID 555274
4-(3,6-Diethoxy-2-nitrophenyl)morpholine
CID 2825298
4-Pyrrolidino-5-nitro veratrole
CID 616606

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine?
The IUPAC name of 4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine (CID 3770318) is 4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine.
What is the SMILES notation for 4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine?
The canonical SMILES for 4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine is COc1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1OC.
What is the InChIKey of 4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine?
The InChIKey is YOPUTDACEPMVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O7/c1-20-9-7-8(14(16)17)10(13-3-5-22-6-4-13)11(15(18)19)12(9)21-2/h7H,3-6H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine?
4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine has a molecular weight of 313.27 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxy-2,6-dinitrophenyl)morpholine is sourced from PubChem (CID 3770318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).