N- (2-Chloro-5-nitrophenyl) cyclohexanecarboxamide

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CAS Number

544701-14-6

MDL Number

MFCD02662199

Purity

=95%

Smiles

[O-][N+](=O)c1ccc(Cl)c(NC(=O)C2CCCCC2)c1

Chemical Information

N-(2-chloro-5-nitrophenyl)cyclohexanecarboxamide

CAS Number	544701-14-6
PubChem CID	1122304
IUPAC Name	N-(2-chloro-5-nitrophenyl)cyclohexanecarboxamide
Molecular Formula	C13H15ClN2O3
Molecular Weight	282.72
XLogP	3.9
Topological Polar Surface Area	74.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	339

SMILES

C1CCC(CC1)C(=O)NC2=C(C=CC(=C2)[N+](=O)[O-])Cl

InChI

InChI=1S/C13H15ClN2O3/c14-11-7-6-10(16(18)19)8-12(11)15-13(17)9-4-2-1-3-5-9/h6-9H,1-5H2,(H,15,17)

InChIKey

HSJCUTPJMFFQED-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 544701-14-6

CID: 1122304

Formula: C13H15ClN2O3

MW: 282.72

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	282.72
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	282.0771200
Monoisotopic Mass	282.0771200
Topological Polar Surface Area	74.9 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	339
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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