4-(2-methyl-5-nitrophenoxy)butanenitrile

C11H12N2O3 — CID 61032333

IUPAC4-(2-methyl-5-nitrophenoxy)butanenitrile
SMILESCc1ccc([N+](=O)[O-])cc1OCCCC#N
InChIInChI=1S/C11H12N2O3/c1-9-4-5-10(13(14)15)8-11(9)16-7-3-2-6-12/h4-5,8H,2-3,7H2,1H3
InChIKeyGEFHTTBYGNJGJN-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.59
Rot. Bonds5

About 4-(2-methyl-5-nitrophenoxy)butanenitrile

4-(2-methyl-5-nitrophenoxy)butanenitrile (PubChem CID 61032333) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 4-(2-methyl-5-nitrophenoxy)butanenitrile.

Molecular Properties

Compound Name4-(2-methyl-5-nitrophenoxy)butanenitrile
PubChem CID61032333
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name4-(2-methyl-5-nitrophenoxy)butanenitrile
SMILESCc1ccc([N+](=O)[O-])cc1OCCCC#N
InChIInChI=1S/C11H12N2O3/c1-9-4-5-10(13(14)15)8-11(9)16-7-3-2-6-12/h4-5,8H,2-3,7H2,1H3
InChIKeyGEFHTTBYGNJGJN-UHFFFAOYSA-N
XLogP2.59
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.59
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

2-(2-methyl-5-nitrophenoxy)acetonitrile
CID 60779222
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
2-methyl-4-nitro-1-pent-4-ynoxybenzene
CID 115871124
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
2-[2-(2-methyl-5-nitrophenoxy)ethoxy]ethanamine
CID 103482481
2-methyl-N-[2-(2-methyl-5-nitrophenoxy)ethyl]propan-2-amine
CID 61386077
3-(2-methyl-5-nitrophenoxy)propanamide
CID 61059962
2-methyl-4-(2-methyl-5-nitrophenoxy)butan-2-ol
CID 79361061
methyl 3-(2-methyl-5-nitrophenoxy)propanoate
CID 43520114
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221
N'-hydroxy-5-(2-methyl-5-nitrophenoxy)pentanimidamide
CID 109374777

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-5-nitrophenoxy)butanenitrile?
The IUPAC name of 4-(2-methyl-5-nitrophenoxy)butanenitrile (CID 61032333) is 4-(2-methyl-5-nitrophenoxy)butanenitrile.
What is the SMILES notation for 4-(2-methyl-5-nitrophenoxy)butanenitrile?
The canonical SMILES for 4-(2-methyl-5-nitrophenoxy)butanenitrile is Cc1ccc([N+](=O)[O-])cc1OCCCC#N.
What is the InChIKey of 4-(2-methyl-5-nitrophenoxy)butanenitrile?
The InChIKey is GEFHTTBYGNJGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-9-4-5-10(13(14)15)8-11(9)16-7-3-2-6-12/h4-5,8H,2-3,7H2,1H3.
What are the key properties of 4-(2-methyl-5-nitrophenoxy)butanenitrile?
4-(2-methyl-5-nitrophenoxy)butanenitrile has a molecular weight of 220.23 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-5-nitrophenoxy)butanenitrile is sourced from PubChem (CID 61032333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).