(2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate

C17H21N3O7 — CID 146167501

IUPAC(2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate
SMILESC=C(C)C(C)(CN1CCOCC1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O7/c1-12(2)17(3,11-18-4-6-26-7-5-18)27-16(21)13-8-14(19(22)23)10-15(9-13)20(24)25/h8-10H,1,4-7,11H2,2-3H3
InChIKeySCVNUPKUMGICFY-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.33
Rot. Bonds7

About (2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate

(2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate (PubChem CID 146167501) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is (2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate.

Molecular Properties

Compound Name(2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate
PubChem CID146167501
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name(2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate
SMILESC=C(C)C(C)(CN1CCOCC1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H21N3O7/c1-12(2)17(3,11-18-4-6-26-7-5-18)27-16(21)13-8-14(19(22)23)10-15(9-13)20(24)25/h8-10H,1,4-7,11H2,2-3H3
InChIKeySCVNUPKUMGICFY-UHFFFAOYSA-N
XLogP2.33
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

methyl 3-morpholin-4-yl-5-nitrobenzoate;3-morpholin-4-yl-5-nitrobenzoic acid
CID 161316343
3-morpholin-4-yl-5-nitrobenzoic acid
CID 59817793
ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate
CID 59781140
4-(2-methyl-1-morpholin-4-ylpropan-2-yl)-3-nitroaniline
CID 139416702
2-methyl-1-morpholin-4-yl-3-[(3-nitrophenyl)methylamino]propan-2-ol
CID 111468279
(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7407050
N,N-dimethyl-3-morpholin-4-yl-5-nitrobenzamide;3-morpholin-4-yl-5-nitrobenzoic acid
CID 158405345
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 4791635
1-(4-methoxy-3-nitrophenyl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 2807054
[6,7,8-tris[(3,5-dinitrobenzoyl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] 3,5-dinitrobenzoate
CID 611290
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine
CID 80777688
1-[4-(3-morpholin-4-ylprop-1-en-2-yl)phenyl]ethanone
CID 11507029

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate?
The IUPAC name of (2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate (CID 146167501) is (2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate.
What is the SMILES notation for (2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate?
The canonical SMILES for (2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate is C=C(C)C(C)(CN1CCOCC1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate?
The InChIKey is SCVNUPKUMGICFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O7/c1-12(2)17(3,11-18-4-6-26-7-5-18)27-16(21)13-8-14(19(22)23)10-15(9-13)20(24)25/h8-10H,1,4-7,11H2,2-3H3.
What are the key properties of (2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate?
(2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate has a molecular weight of 379.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1-morpholin-4-ylbut-3-en-2-yl) 3,5-dinitrobenzoate is sourced from PubChem (CID 146167501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).