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5- (Morpholin-4-yl) -2-nitrobenzoic acid

CAT: 0127-OR2517Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
153437-51-5
MDL Number
MFCD07686077
Smiles
OC (=O) c1cc (ccc1[N+] (=O) [O-]) N2CCOCC2

Chemical Information

5-(Morpholin-4-yl)-2-nitrobenzoic acid
CAS Number153437-51-5
PubChem CID7064080
IUPAC Name5-morpholin-4-yl-2-nitrobenzoic acid
Molecular FormulaC11H12N2O5
Molecular Weight252.22
XLogP1.3
Topological Polar Surface Area95.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count18
Formal Charge0
Complexity324
SMILES
C1COCCN1C2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C11H12N2O5/c14-11(15)9-7-8(1-2-10(9)13(16)17)12-3-5-18-6-4-12/h1-2,7H,3-6H2,(H,14,15)
InChIKey
YLZSNFZNVCUXMM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(Morpholin-4-yl)-2-nitrobenzoic acid
CAS: 153437-51-5
CID: 7064080
Formula: C11H12N2O5
MW: 252.22
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight252.22
XLogP31.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass252.07462149
Monoisotopic Mass252.07462149
Topological Polar Surface Area95.6 Ų
Heavy Atom Count18
Formal Charge0
Complexity324
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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