2-methyl-3-nitrobenzamide

CAT: 0926-QLA36659-01Size: 0.5 gDry Ice: NoHazardous: No

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CAT#:0926-QLA36659-01Size:0.5 g

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CAS Number

290366-59-5

MDL Number

MFCD00463807

Smiles

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

Molecular Formula

C8H8N2O3

Molecular Weight

180.16 g/mol

Controlled

Chemical Information

2-Methyl-3-nitrobenzamide

CAS Number	290366-59-5
PubChem CID	3830592
IUPAC Name	2-methyl-3-nitrobenzamide
Molecular Formula	C8H8N2O3
Molecular Weight	180.16
XLogP	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/c1-5-6(8(9)11)3-2-4-7(5)10(12)13/h2-4H,1H3,(H2,9,11)

InChIKey

RRDXGSJTLUNXHN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 290366-59-5

CID: 3830592

Formula: C8H8N2O3

MW: 180.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.16
XLogP3	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

Catalog	Name
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Catalog	Name
OR92967-01	3-Methyl-2-nitrobenzamide
OR1095652	4-Methyl-3-nitrobenzamide
OR912573-01	N-Methyl-3-nitrobenzamide
OR1065975-01	2-Methyl-5-nitrobenzamide
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OR30251	3-methyl-4-nitrobenzamide
OR1003675-01	2-Methyl-4-nitrobenzamide
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