1-Benzyl-2-Azepanone

CAT: 0926-IBA24196-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-IBA24196-01Size:100 mg

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CAS Number

33241-96-2

MDL Number

MFCD01814613

Smiles

C1CCC (=O) N (CC1) CC2=CC=CC=C2

Molecular Formula

C13H17NO

Molecular Weight

203.28 g/mol

Controlled

Chemical Information

1-Benzylazepan-2-one

CAS Number	33241-96-2
PubChem CID	1491068
IUPAC Name	1-benzylazepan-2-one
Molecular Formula	C13H17NO
Molecular Weight	203.28
XLogP	2
Topological Polar Surface Area	20.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	209

SMILES

C1CCC(=O)N(CC1)CC2=CC=CC=C2

InChI

InChI=1S/C13H17NO/c15-13-9-5-2-6-10-14(13)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2

InChIKey

DJGIITKNTHQYPX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 33241-96-2

CID: 1491068

Formula: C13H17NO

MW: 203.28

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	203.28
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	203.131014166
Monoisotopic Mass	203.131014166
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	209
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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