2-bromo-3-nitropentane-2,4-diol

CAT: 0127-OR22371Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

253875-46-6

MDL Number

MFCD00218499

Smiles

CC (O) C ([N+] (=O) [O-]) C (C) (O) Br

Chemical Information

2-C-Bromo-1,3,5-trideoxy-3-nitropentitol

CAS Number	253875-46-6
PubChem CID	7019388
IUPAC Name	(2S,3R,4R)-2-bromo-3-nitropentane-2,4-diol
Molecular Formula	C5H10BrNO4
Molecular Weight	228.04
XLogP	0.2
Topological Polar Surface Area	86.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	11
Formal Charge	0
Complexity	159

SMILES

C[C@H]([C@H]([C@@](C)(O)Br)[N+](=O)[O-])O

InChI

InChI=1S/C5H10BrNO4/c1-3(8)4(7(10)11)5(2,6)9/h3-4,8-9H,1-2H3/t3-,4-,5-/m1/s1

InChIKey

MQHAOXSTVZHBGN-UOWFLXDJSA-N

Chemical Structure

2D Structure

CAS: 253875-46-6

CID: 7019388

Formula: C5H10BrNO4

MW: 228.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	228.04
XLogP3	0.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	226.97932
Monoisotopic Mass	226.97932
Topological Polar Surface Area	86.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	159
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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