NPPB 50mg

CAT: 0628-A16981-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A16981-50Size:50 mg

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CAS Number

107254-86-4

Chemical Information

Nppb

5-Nitro-2-(3-phenylpropylamino)benzoic acid is a nitrobenzoic acid.

CAS Number	107254-86-4
PubChem CID	4549
IUPAC Name	5-nitro-2-(3-phenylpropylamino)benzoic acid
Molecular Formula	C16H16N2O4
Molecular Weight	300.31
XLogP	4.1
Topological Polar Surface Area	95.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	22
Formal Charge	0
Complexity	377

SMILES

C1=CC=C(C=C1)CCCNC2=C(C=C(C=C2)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C16H16N2O4/c19-16(20)14-11-13(18(21)22)8-9-15(14)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17H,4,7,10H2,(H,19,20)

InChIKey

WBSMIPAMAXNXFS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 107254-86-4

CID: 4549

Formula: C16H16N2O4

MW: 300.31

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	300.31
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	300.11100700
Monoisotopic Mass	300.11100700
Topological Polar Surface Area	95.2 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	377
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