ethane;1-nitro-4-propylbenzene

C13H23NO2 — CID 123575523

IUPACethane;1-nitro-4-propylbenzene
SMILESCC.CC.CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO2.2C2H6/c1-2-3-8-4-6-9(7-5-8)10(11)12;2*1-2/h4-7H,2-3H2,1H3;2*1-2H3
InChIKeyOFCHPNVKRMXQPK-UHFFFAOYSA-N
MW225.33 g/mol
LogP4.60
Rot. Bonds3

About ethane;1-nitro-4-propylbenzene

ethane;1-nitro-4-propylbenzene (PubChem CID 123575523) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethane;1-nitro-4-propylbenzene.

Molecular Properties

Compound Nameethane;1-nitro-4-propylbenzene
PubChem CID123575523
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethane;1-nitro-4-propylbenzene
SMILESCC.CC.CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO2.2C2H6/c1-2-3-8-4-6-9(7-5-8)10(11)12;2*1-2/h4-7H,2-3H2,1H3;2*1-2H3
InChIKeyOFCHPNVKRMXQPK-UHFFFAOYSA-N
XLogP4.60
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
azane;1-ethyl-4-nitrobenzene
CID 19043225
N-ethyl-3-(4-nitrophenyl)-N-propylpropan-1-amine
CID 68519226
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
CID 52888465
4-(4-nitrophenyl)-3-(4-propylphenyl)-2H-furan-5-one
CID 2416587
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451

Frequently Asked Questions

What is the IUPAC name of ethane;1-nitro-4-propylbenzene?
The IUPAC name of ethane;1-nitro-4-propylbenzene (CID 123575523) is ethane;1-nitro-4-propylbenzene.
What is the SMILES notation for ethane;1-nitro-4-propylbenzene?
The canonical SMILES for ethane;1-nitro-4-propylbenzene is CC.CC.CCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethane;1-nitro-4-propylbenzene?
The InChIKey is OFCHPNVKRMXQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.2C2H6/c1-2-3-8-4-6-9(7-5-8)10(11)12;2*1-2/h4-7H,2-3H2,1H3;2*1-2H3.
What are the key properties of ethane;1-nitro-4-propylbenzene?
ethane;1-nitro-4-propylbenzene has a molecular weight of 225.33 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-nitro-4-propylbenzene is sourced from PubChem (CID 123575523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).