5-(2-nitrophenoxy)pentanenitrile

C11H12N2O3 — CID 60645555

IUPAC5-(2-nitrophenoxy)pentanenitrile
SMILESN#CCCCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c12-8-4-1-5-9-16-11-7-3-2-6-10(11)13(14)15/h2-3,6-7H,1,4-5,9H2
InChIKeyUBLCDPNKHMKVGM-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.67
Rot. Bonds6

About 5-(2-nitrophenoxy)pentanenitrile

5-(2-nitrophenoxy)pentanenitrile (PubChem CID 60645555) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 5-(2-nitrophenoxy)pentanenitrile.

Molecular Properties

Compound Name5-(2-nitrophenoxy)pentanenitrile
PubChem CID60645555
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name5-(2-nitrophenoxy)pentanenitrile
SMILESN#CCCCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3/c12-8-4-1-5-9-16-11-7-3-2-6-10(11)13(14)15/h2-3,6-7H,1,4-5,9H2
InChIKeyUBLCDPNKHMKVGM-UHFFFAOYSA-N
XLogP2.67
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
5-[5-(aminomethyl)-2-nitrophenoxy]pentanenitrile
CID 62116895
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
3-(4-nitronaphthalen-1-yl)oxypropanenitrile
CID 63690149
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
4-(2-nitrophenoxy)butane-1-sulfonic acid
CID 18954140
trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitrophenoxy)pentanenitrile?
The IUPAC name of 5-(2-nitrophenoxy)pentanenitrile (CID 60645555) is 5-(2-nitrophenoxy)pentanenitrile.
What is the SMILES notation for 5-(2-nitrophenoxy)pentanenitrile?
The canonical SMILES for 5-(2-nitrophenoxy)pentanenitrile is N#CCCCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-nitrophenoxy)pentanenitrile?
The InChIKey is UBLCDPNKHMKVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-8-4-1-5-9-16-11-7-3-2-6-10(11)13(14)15/h2-3,6-7H,1,4-5,9H2.
What are the key properties of 5-(2-nitrophenoxy)pentanenitrile?
5-(2-nitrophenoxy)pentanenitrile has a molecular weight of 220.23 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenoxy)pentanenitrile is sourced from PubChem (CID 60645555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).