Phox-I2

CAT: 0926-DPA49522-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-DPA49522-02Size:2 mg

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CAS Number

353495-22-4

MDL Number

MFCD00700947

Smiles

C1C=CC2C1C (NC3=C2C=C (C=C3) [N+] (=O) [O-]) C4=CC (=CC=C4) [N+] (=O) [O-]

Molecular Formula

C18H15N3O4

Molecular Weight

337.3 g/mol

Controlled

Chemical Information

Phox-i2

CAS Number	353495-22-4
PubChem CID	2848599
IUPAC Name	8-nitro-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
Molecular Formula	C18H15N3O4
Molecular Weight	337.3
XLogP	4
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	25
Formal Charge	0
Complexity	570

SMILES

C1C=CC2C1C(NC3=C2C=C(C=C3)[N+](=O)[O-])C4=CC(=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C18H15N3O4/c22-20(23)12-4-1-3-11(9-12)18-15-6-2-5-14(15)16-10-13(21(24)25)7-8-17(16)19-18/h1-5,7-10,14-15,18-19H,6H2

InChIKey

PADQUVZDTGNTLH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 353495-22-4

CID: 2848599

Formula: C18H15N3O4

MW: 337.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	337.3
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	337.10625597
Monoisotopic Mass	337.10625597
Topological Polar Surface Area	104 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	570
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes