2-Methyl-6-nitrobenzamide

CAT: 0127-OR76013-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR76013-01Size:5 g

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CAS Number

40637-78-3

MDL Number

MFCD11646084

Purity

98%

Smiles

O=C(N)C1=C([N+]([O-])=O)C=CC=C1C

Chemical Information

2-Methyl-6-nitrobenzamide

CAS Number	40637-78-3
PubChem CID	11435293
IUPAC Name	2-methyl-6-nitrobenzamide
Molecular Formula	C8H8N2O3
Molecular Weight	180.16
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	13
Formal Charge	0
Complexity	224

SMILES

CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)N

InChI

InChI=1S/C8H8N2O3/c1-5-3-2-4-6(10(12)13)7(5)8(9)11/h2-4H,1H3,(H2,9,11)

InChIKey

DOQGEYYGGHYOJZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 40637-78-3

CID: 11435293

Formula: C8H8N2O3

MW: 180.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.16
XLogP3	0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	180.05349212
Monoisotopic Mass	180.05349212
Topological Polar Surface Area	88.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	224
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

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Catalog	Name
QBA63778	2-Methyl-6-nitrobenzamide
FM67978-01	5-Methyl-2-nitrobenzamide
QLA36659-01	2-methyl-3-nitrobenzamide
417058-01	2-Chloro-6-nitrobenzamide
FD70607-01	2,6-Dimethoxy-3-nitrobenzamide
CAA76048-01	2,6-Dichloro-4-nitrobenzamide
QDA11020-01	2-Chloro-N-methyl-4-nitrobenzamide
GXC49280-01	5-Fluoro-3-methyl-2-nitrobenzamide
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