CCB02

CAT: 0926-AJD86457-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0926-AJD86457-01Size:25 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2100864-57-9

Smiles

COC1=C (C2=NC3=CC=CC=C3C=C2C=N1) C#N

Molecular Formula

C14H9N3O

Molecular Weight

235.24 g/mol

Controlled

Chemical Information

3-Methoxybenzo[b][1,6]naphthyridine-4-carbonitrile

CAS Number	2100864-57-9
PubChem CID	129216797
IUPAC Name	3-methoxybenzo[b][1,6]naphthyridine-4-carbonitrile
Molecular Formula	C14H9N3O
Molecular Weight	235.24
XLogP	2.5
Topological Polar Surface Area	58.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	18
Formal Charge	0
Complexity	350

SMILES

COC1=C(C2=NC3=CC=CC=C3C=C2C=N1)C#N

InChI

InChI=1S/C14H9N3O/c1-18-14-11(7-15)13-10(8-16-14)6-9-4-2-3-5-12(9)17-13/h2-6,8H,1H3

InChIKey

QNJYUHRGCPRPQS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2100864-57-9

CID: 129216797

Formula: C14H9N3O

MW: 235.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	235.24
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	235.074561919
Monoisotopic Mass	235.074561919
Topological Polar Surface Area	58.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	350
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