7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione

C17H18N4O6 — CID 5039765

IUPAC7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2C2Oc3[nH]c(=O)[nH]c(=O)c32)CC(C)O1
InChIInChI=1S/C17H18N4O6/c1-8-6-20(7-9(2)26-8)12-4-3-10(21(24)25)5-11(12)14-13-15(22)18-17(23)19-16(13)27-14/h3-5,8-9,14H,6-7H2,1-2H3,(H2,18,19,22,23)
InChIKeyFXBWIFOLXHOIMD-UHFFFAOYSA-N
MW374.35 g/mol
LogP1.07
Rot. Bonds3

About 7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione

7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione (PubChem CID 5039765) has the molecular formula C17H18N4O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is 7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione.

Molecular Properties

Compound Name7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione
PubChem CID5039765
Molecular FormulaC17H18N4O6
Molecular Weight374.35 g/mol
Exact Mass374.12
IUPAC Name7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione
SMILESCC1CN(c2ccc([N+](=O)[O-])cc2C2Oc3[nH]c(=O)[nH]c(=O)c32)CC(C)O1
InChIInChI=1S/C17H18N4O6/c1-8-6-20(7-9(2)26-8)12-4-3-10(21(24)25)5-11(12)14-13-15(22)18-17(23)19-16(13)27-14/h3-5,8-9,14H,6-7H2,1-2H3,(H2,18,19,22,23)
InChIKeyFXBWIFOLXHOIMD-UHFFFAOYSA-N
XLogP1.07
TPSA130.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(2S,6R)-4-(2-ethyl-4-nitrophenyl)-2,6-dimethylmorpholine
CID 100804874
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
2-(2,6-dimethylmorpholin-4-yl)-N,N-diethyl-5-nitrobenzenesulfonamide
CID 42893649
[4-(2-iodo-4-nitrophenyl)-6-methylmorpholin-2-yl]methanol
CID 102935104
2-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-5-nitrobenzonitrile
CID 102932795
1-(4-chlorophenyl)pyrrole-2,5-dione;2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoic acid
CID 70201105
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
2-(2,6-dimethylmorpholin-4-yl)-N,N-bis(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 2921743
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione?
The IUPAC name of 7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione (CID 5039765) is 7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione.
What is the SMILES notation for 7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione?
The canonical SMILES for 7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione is CC1CN(c2ccc([N+](=O)[O-])cc2C2Oc3[nH]c(=O)[nH]c(=O)c32)CC(C)O1.
What is the InChIKey of 7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione?
The InChIKey is FXBWIFOLXHOIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6/c1-8-6-20(7-9(2)26-8)12-4-3-10(21(24)25)5-11(12)14-13-15(22)18-17(23)19-16(13)27-14/h3-5,8-9,14H,6-7H2,1-2H3,(H2,18,19,22,23).
What are the key properties of 7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione?
7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione has a molecular weight of 374.35 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrophenyl]-8-oxa-2,4-diazabicyclo[4.2.0]oct-1(6)-ene-3,5-dione is sourced from PubChem (CID 5039765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).