2-(4-formyl-2-nitrophenoxy)propanenitrile

C10H8N2O4 — CID 60644313

IUPAC2-(4-formyl-2-nitrophenoxy)propanenitrile
SMILESCC(C#N)Oc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-7(5-11)16-10-3-2-8(6-13)4-9(10)12(14)15/h2-4,6-7H,1H3
InChIKeyNHNWMKXJSYIYND-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.70
Rot. Bonds4

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

2-(4-formyl-2-nitrophenoxy)propanenitrile (PubChem CID 60644313) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-(4-formyl-2-nitrophenoxy)propanenitrile.

Molecular Properties

Compound Name2-(4-formyl-2-nitrophenoxy)propanenitrile
PubChem CID60644313
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name2-(4-formyl-2-nitrophenoxy)propanenitrile
SMILESCC(C#N)Oc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O4/c1-7(5-11)16-10-3-2-8(6-13)4-9(10)12(14)15/h2-4,6-7H,1H3
InChIKeyNHNWMKXJSYIYND-UHFFFAOYSA-N
XLogP1.70
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030
2-(4-formyl-2-nitrophenoxy)propanamide
CID 43082661
2-(2-nitrophenoxy)propanenitrile
CID 60625801
4-methoxy-3-nitrobenzaldehyde
CID 700608
2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
CID 107499788
2-fluoro-2-(4-formyl-2-nitrophenoxy)acetic acid
CID 123757501
2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile
CID 63320695
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
2-(4-formyl-2-nitrophenoxy)-N-prop-2-ynylpropanamide
CID 43244160
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
2-(4-formyl-2-nitrophenoxy)benzonitrile
CID 9311086

Frequently Asked Questions

What is the IUPAC name of 2-(4-formyl-2-nitrophenoxy)propanenitrile?
The IUPAC name of 2-(4-formyl-2-nitrophenoxy)propanenitrile (CID 60644313) is 2-(4-formyl-2-nitrophenoxy)propanenitrile.
What is the SMILES notation for 2-(4-formyl-2-nitrophenoxy)propanenitrile?
The canonical SMILES for 2-(4-formyl-2-nitrophenoxy)propanenitrile is CC(C#N)Oc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-formyl-2-nitrophenoxy)propanenitrile?
The InChIKey is NHNWMKXJSYIYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-7(5-11)16-10-3-2-8(6-13)4-9(10)12(14)15/h2-4,6-7H,1H3.
What are the key properties of 2-(4-formyl-2-nitrophenoxy)propanenitrile?
2-(4-formyl-2-nitrophenoxy)propanenitrile has a molecular weight of 220.18 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-2-nitrophenoxy)propanenitrile is sourced from PubChem (CID 60644313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).