DNC-d8

CAT: 0926-FD174941-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-FD174941-03Size:50 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

1156508-87-0

Smiles

[2H]C1=C (C (=C (C (=C1NC (=O) NC2=C (C (=C (C (=C2[2H]) [2H]) [N+] (=O) [O-]) [2H]) [2H]) [2H]) [2H]) [N+] (=O) [O-]) [2H]

Molecular Formula

C13D8H2N4O5

Molecular Weight

310.29 g/mol

Controlled

Chemical Information

N,N'-Bis(4-nitrophenyl-2,3,5,6-d4)urea

CAS Number	1156508-87-0
PubChem CID	71312388
IUPAC Name	1,3-bis(2,3,5,6-tetradeuterio-4-nitrophenyl)urea
Molecular Formula	C13H10N4O5
Molecular Weight	310.29
XLogP	2.1
Topological Polar Surface Area	133
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	22
Formal Charge	0
Complexity	379

SMILES

[2H]C1=C(C(=C(C(=C1NC(=O)NC2=C(C(=C(C(=C2[2H])[2H])[N+](=O)[O-])[2H])[2H])[2H])[2H])[N+](=O)[O-])[2H]

InChI

InChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)/i1D,2D,3D,4D,5D,6D,7D,8D

InChIKey

JEZZOKXIXNSKQD-PGRXLJNUSA-N

Chemical Structure

2D Structure

CAS: 1156508-87-0

CID: 71312388

Formula: C13H10N4O5

MW: 310.29

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	310.29
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	310.11533340
Monoisotopic Mass	310.11533340
Topological Polar Surface Area	133 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	379
Isotope Atom Count	8
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes