3-Nitro-1-propylbenzene

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CAS Number

73585-59-8

MDL Number

MFCD00833402

Smiles

CCCc1cccc (c1) [N+] (=O) [O-]

Chemical Information

1-Nitro-3-propylbenzene

CAS Number	73585-59-8
PubChem CID	585839
IUPAC Name	1-nitro-3-propylbenzene
Molecular Formula	C9H11NO2
Molecular Weight	165.19
XLogP	3.4
Topological Polar Surface Area	45.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	153

SMILES

CCCC1=CC(=CC=C1)[N+](=O)[O-]

InChI

InChI=1S/C9H11NO2/c1-2-4-8-5-3-6-9(7-8)10(11)12/h3,5-7H,2,4H2,1H3

InChIKey

DFYMEQJBQLOZGW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 73585-59-8

CID: 585839

Formula: C9H11NO2

MW: 165.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	165.19
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	165.078978594
Monoisotopic Mass	165.078978594
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	153
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

Catalog	Name
OR1087487-01	1-iodo-3-propylbenzene
OR78242-01	1-Bromo-3-propylbenzene
PC105103-01	1-fluoro-3-propylbenzene
PC105049-01	1,3-Difluoro-5-Propylbenzene
OR9023-01	4-Propylbenzene-1,3-diol
OR72061	1,3-Dimethoxy-5-propylbenzene
OR41177	5-Propylbenzene-1,3-diol
OR1046119-01	3-Propylbenzene-1,2-diol
OR1006373	1-Isopropenyl-3-iso-propylbenzene
OR9022	2-Propylbenzene-1,3-diol

Catalog	Name
sc-224772	1-Nitro-2-propylbenzene
sc-264930	1-Nitro-4-n-propylbenzene
PDA84063-01	2-Nitro-N-propylbenzene-1-sulfonamide
SBC72720-01	2-Fluoro-4-nitro-N-propylbenzene-1-sulfonamide
FM157458	1-Methyl-3-Propylbenzene
WHA10764-01	3-Propylbenzene-1-sulfonamide
sc-489806A	5-propylbenzene-1,3-diol
DPC48024-01	3-Propylbenzene-1-sulfonyl chloride
463103-01	Propylbenzene
GTR19260842-01	2-Propylbenzene-1,3-diol