4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile

C14H16N2O5 — CID 65252970

IUPAC4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCCC(C)(C)C#N
InChIInChI=1S/C14H16N2O5/c1-14(2,9-15)4-5-21-13-7-11(16(18)19)10(8-17)6-12(13)20-3/h6-8H,4-5H2,1-3H3
InChIKeyHCVGHLAYXJNFJI-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.73
Rot. Bonds7

About 4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile

4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile (PubChem CID 65252970) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile
PubChem CID65252970
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCCC(C)(C)C#N
InChIInChI=1S/C14H16N2O5/c1-14(2,9-15)4-5-21-13-7-11(16(18)19)10(8-17)6-12(13)20-3/h6-8H,4-5H2,1-3H3
InChIKeyHCVGHLAYXJNFJI-UHFFFAOYSA-N
XLogP2.73
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
CID 43311639
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde
CID 114493974
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
CID 129012683

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile (CID 65252970) is 4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile is COc1cc(C=O)c([N+](=O)[O-])cc1OCCC(C)(C)C#N.
What is the InChIKey of 4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is HCVGHLAYXJNFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-14(2,9-15)4-5-21-13-7-11(16(18)19)10(8-17)6-12(13)20-3/h6-8H,4-5H2,1-3H3.
What are the key properties of 4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile?
4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 292.29 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65252970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).