3-Bromo-4-hydroxy-5-nitrobenzonitrile

CAT: 0127-OR1097311Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

1828-58-6

Smiles

C1 (c (c (cc (c1) C#N) Br) O) [N+] (=O) [O-]

Chemical Information

Benzonitrile, 3-bromo-4-hydroxy-5-nitro-

CAS Number	1828-58-6
PubChem CID	3014048
IUPAC Name	3-bromo-4-hydroxy-5-nitrobenzonitrile
Molecular Formula	C7H3BrN2O3
Molecular Weight	243.01
XLogP	2.4
Topological Polar Surface Area	89.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	13
Formal Charge	0
Complexity	256

SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])O)Br)C#N

InChI

InChI=1S/C7H3BrN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H

InChIKey

XLWPYAZLXACFKX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1828-58-6

CID: 3014048

Formula: C7H3BrN2O3

MW: 243.01

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	243.01
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	241.93270
Monoisotopic Mass	241.93270
Topological Polar Surface Area	89.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	256
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
OR8249	3-Hydroxy-5-nitrobenzonitrile
OR1011560-01	4-Hydroxy-3-Iodo-5-Nitrobenzonitrile
OR110136	4-Hydroxy-3-nitrobenzonitrile
OR1007396-01	3-Hydroxy-4-nitrobenzonitrile
OR11657	3-Bromo-5-nitrobenzonitrile
OR46543-01	4-Amino-3-bromo-5-nitrobenzonitrile
PC103892-01	3-Bromo-5-fluoro-4-nitrobenzonitrile
OR1058288-01	3-Bromo-4-methyl-5-nitrobenzonitrile
OR61310-01	4-Bromo-3-nitrobenzonitrile
OR91211-01	3-Bromo-4-nitrobenzonitrile

Catalog	Name
sc-289162	3-Hydroxy-5-nitrobenzonitrile
TAA49515-01	3-Hydroxy-4-nitrobenzonitrile
sc-232763	4-Hydroxy-3-nitrobenzonitrile
ZBA67415	3-Bromo-5-nitrobenzonitrile
PZB72033	4-Amino-3-bromo-5-nitrobenzonitrile
sc-232482	4-Bromo-3-nitrobenzonitrile
JH66891	2-fluoro-4-hydroxy-5-nitrobenzonitrile
PBA83509	2-Hydroxy-5-nitrobenzonitrile
436691-01	5-hydroxy-2-nitrobenzonitrile
EFC37166-01	2-Bromo-4-fluoro-5-nitrobenzonitrile