4-(2-formyl-4-nitrophenoxy)butanenitrile

C11H10N2O4 — CID 43471249

IUPAC4-(2-formyl-4-nitrophenoxy)butanenitrile
SMILESN#CCCCOc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H10N2O4/c12-5-1-2-6-17-11-4-3-10(13(15)16)7-9(11)8-14/h3-4,7-8H,1-2,6H2
InChIKeyCQOHNKWNFKDEES-UHFFFAOYSA-N
MW234.21 g/mol
LogP2.09
Rot. Bonds6

About 4-(2-formyl-4-nitrophenoxy)butanenitrile

4-(2-formyl-4-nitrophenoxy)butanenitrile (PubChem CID 43471249) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 4-(2-formyl-4-nitrophenoxy)butanenitrile.

Molecular Properties

Compound Name4-(2-formyl-4-nitrophenoxy)butanenitrile
PubChem CID43471249
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name4-(2-formyl-4-nitrophenoxy)butanenitrile
SMILESN#CCCCOc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C11H10N2O4/c12-5-1-2-6-17-11-4-3-10(13(15)16)7-9(11)8-14/h3-4,7-8H,1-2,6H2
InChIKeyCQOHNKWNFKDEES-UHFFFAOYSA-N
XLogP2.09
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
2-decoxy-5-nitrobenzaldehyde
CID 25058968
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345
4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
CID 113242780
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 29004907

Frequently Asked Questions

What is the IUPAC name of 4-(2-formyl-4-nitrophenoxy)butanenitrile?
The IUPAC name of 4-(2-formyl-4-nitrophenoxy)butanenitrile (CID 43471249) is 4-(2-formyl-4-nitrophenoxy)butanenitrile.
What is the SMILES notation for 4-(2-formyl-4-nitrophenoxy)butanenitrile?
The canonical SMILES for 4-(2-formyl-4-nitrophenoxy)butanenitrile is N#CCCCOc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 4-(2-formyl-4-nitrophenoxy)butanenitrile?
The InChIKey is CQOHNKWNFKDEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c12-5-1-2-6-17-11-4-3-10(13(15)16)7-9(11)8-14/h3-4,7-8H,1-2,6H2.
What are the key properties of 4-(2-formyl-4-nitrophenoxy)butanenitrile?
4-(2-formyl-4-nitrophenoxy)butanenitrile has a molecular weight of 234.21 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formyl-4-nitrophenoxy)butanenitrile is sourced from PubChem (CID 43471249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).