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2-Ethyl-4-nitrobenzonitrile

CAT: 0926-MCC00858-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-MCC00858-01Size:50 mg
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CAS Number
1312008-58-4
MDL Number
MFCD22493402
Smiles
CCC1=C (C=CC (=C1) [N+] (=O) [O-]) C#N
Molecular Formula
C9H8N2O2
Molecular Weight
176.17 g/mol
Controlled
No

Chemical Information

2-Ethyl-4-nitrobenzonitrile
CAS Number1312008-58-4
PubChem CID67236310
IUPAC Name2-ethyl-4-nitrobenzonitrile
Molecular FormulaC9H8N2O2
Molecular Weight176.17
XLogP2.3
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity238
SMILES
CCC1=C(C=CC(=C1)[N+](=O)[O-])C#N
InChI
InChI=1S/C9H8N2O2/c1-2-7-5-9(11(12)13)4-3-8(7)6-10/h3-5H,2H2,1H3
InChIKey
QPCCFSXLLQTEDD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Ethyl-4-nitrobenzonitrile
CAS: 1312008-58-4
CID: 67236310
Formula: C9H8N2O2
MW: 176.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight176.17
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass176.058577502
Monoisotopic Mass176.058577502
Topological Polar Surface Area69.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity238
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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