2-Nitrobenzamide

CAT: 0127-OR1029327-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR1029327-01Size:5 g

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CAS Number

610-15-1

Synonyms

2-nitrobenzamide

MDL Number

MFCD00007976

Purity

98%

Smiles

C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]

Chemical Information

2-Nitrobenzamide

O-nitrobenzamide is a water solubility - <0.1 mg/mL at 64 °F. (NTP, 1992)

CAS Number	610-15-1
PubChem CID	11876
IUPAC Name	2-nitrobenzamide
Molecular Formula	C7H6N2O3
Molecular Weight	166.13
XLogP	-0.1
Topological Polar Surface Area	88.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	12
Formal Charge	0
Complexity	199

SMILES

C1=CC=C(C(=C1)C(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C7H6N2O3/c8-7(10)5-3-1-2-4-6(5)9(11)12/h1-4H,(H2,8,10)

InChIKey

KLGQWSOYKYFBTR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 610-15-1

CID: 11876

Formula: C7H6N2O3

MW: 166.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	166.13
XLogP3	-0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	166.03784206
Monoisotopic Mass	166.03784206
Topological Polar Surface Area	88.9 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	199
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