6-Nitro-1-pyrenol

CAT: 0024-sc-478055Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-478055Size:10 mg

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CAS Number

1767-28-8

Chemical Information

6-Hydroxy-1-nitropyrene

1-nitropyrene metabolite from rat liver; structure given in first source

CAS Number	1767-28-8
PubChem CID	104988
IUPAC Name	6-nitropyren-1-ol
Molecular Formula	C16H9NO3
Molecular Weight	263.25
XLogP	4.5
Topological Polar Surface Area	66.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	20
Formal Charge	0
Complexity	407

SMILES

C1=CC2=C(C=CC3=C2C4=C1C=CC(=C4C=C3)O)[N+](=O)[O-]

InChI

InChI=1S/C16H9NO3/c18-14-8-4-10-1-5-11-13(17(19)20)7-3-9-2-6-12(14)16(10)15(9)11/h1-8,18H

InChIKey

MAVZUIFIVMZYMX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1767-28-8

CID: 104988

Formula: C16H9NO3

MW: 263.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	263.25
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	263.058243149
Monoisotopic Mass	263.058243149
Topological Polar Surface Area	66.1 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	407
Isotope Atom Count	0
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

Catalog	Name
sc-478051	3-Nitro-1-pyrenol
sc-478052	3-Nitro-1-pyrenol-d8
sc-478061	8-Nitro-1-pyrenol-d8
sc-300037A	6-Nitro-1,3-benzoxazole
sc-300037	6-Nitro-1,3-benzoxazole
sc-478353	6-Nitro-1,3-benzodioxane
sc-213411	1-Pyrenol-d9 Acetate
sc-255833	1-Hydroxy-6-nitro-2,1-benzoxaborolane
sc-255833A	1-Hydroxy-6-nitro-2,1-benzoxaborolane
sc-227089	6-Methoxy-7-nitro-1-indanone

Catalog	Name
TRC-N519985-10MG	6-Nitro-1-pyrenol
TRC-N519995-100MG	6-Nitro-1-pyrenol and 8-Nitro-1-pyrenol Mixture (8-Nitro major)
TRC-N519987-10MG	6-Nitro-1-pyrenol-d8
TRC-N519980-25MG	3-Nitro-1-pyrenol
162379	8-Nitro-1-pyrenol-d8
HY-W743304	3-Nitro-1-pyrenol-d8
TRC-N519992-10MG	8-Nitro-1-pyrenol-d8 (~85%)
TRC-P989580-10MG	1-Pyrenol Acetate
H9111-53	1-Hydroxypyrene (1-Pyrenol)
TRC-P989582-10MG	1-Pyrenol-d9 Acetate