5-(4-nitrophenyl)pentanenitrile

C11H12N2O2 — CID 13350834

IUPAC5-(4-nitrophenyl)pentanenitrile
SMILESN#CCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O2/c12-9-3-1-2-4-10-5-7-11(8-6-10)13(14)15/h5-8H,1-4H2
InChIKeyJOIZXKMGGQICSR-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.83
Rot. Bonds5

About 5-(4-nitrophenyl)pentanenitrile

5-(4-nitrophenyl)pentanenitrile (PubChem CID 13350834) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 5-(4-nitrophenyl)pentanenitrile.

Molecular Properties

Compound Name5-(4-nitrophenyl)pentanenitrile
PubChem CID13350834
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name5-(4-nitrophenyl)pentanenitrile
SMILESN#CCCCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O2/c12-9-3-1-2-4-10-5-7-11(8-6-10)13(14)15/h5-8H,1-4H2
InChIKeyJOIZXKMGGQICSR-UHFFFAOYSA-N
XLogP2.83
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-nitrophenyl)hexane-1-thiol
CID 10586091
4-(4-nitrophenyl)butylazanium bromide
CID 163585899
N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63297230
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
5-(4-aminophenyl)pentanenitrile
CID 13350835
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
4-(4-cyanobutyl)benzoic acid
CID 134098566
1-(4-azidobutyl)-4-nitrobenzene
CID 59154539
[bis[3-(4-nitrophenyl)propyl]amino]methanedithiol
CID 162304211
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
N-hydroxy-5-(4-nitrophenyl)pentanamide
CID 142619075
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)pentanenitrile?
The IUPAC name of 5-(4-nitrophenyl)pentanenitrile (CID 13350834) is 5-(4-nitrophenyl)pentanenitrile.
What is the SMILES notation for 5-(4-nitrophenyl)pentanenitrile?
The canonical SMILES for 5-(4-nitrophenyl)pentanenitrile is N#CCCCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)pentanenitrile?
The InChIKey is JOIZXKMGGQICSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-9-3-1-2-4-10-5-7-11(8-6-10)13(14)15/h5-8H,1-4H2.
What are the key properties of 5-(4-nitrophenyl)pentanenitrile?
5-(4-nitrophenyl)pentanenitrile has a molecular weight of 204.23 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)pentanenitrile is sourced from PubChem (CID 13350834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).