2-(2-nitrophenoxy)propanenitrile

C9H8N2O3 — CID 60625801

IUPAC2-(2-nitrophenoxy)propanenitrile
SMILESCC(C#N)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3/c1-7(6-10)14-9-5-3-2-4-8(9)11(12)13/h2-5,7H,1H3
InChIKeyDWXMWICEGARGJS-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.89
Rot. Bonds3

About 2-(2-nitrophenoxy)propanenitrile

2-(2-nitrophenoxy)propanenitrile (PubChem CID 60625801) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 2-(2-nitrophenoxy)propanenitrile.

Molecular Properties

Compound Name2-(2-nitrophenoxy)propanenitrile
PubChem CID60625801
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name2-(2-nitrophenoxy)propanenitrile
SMILESCC(C#N)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3/c1-7(6-10)14-9-5-3-2-4-8(9)11(12)13/h2-5,7H,1H3
InChIKeyDWXMWICEGARGJS-UHFFFAOYSA-N
XLogP1.89
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-nitrophenoxy)butanenitrile
CID 114995184
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
(2S)-2-[2-(4-nitrophenyl)phenoxy]propanenitrile
CID 124674572
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030
2-(4-formyl-2-nitrophenoxy)propanenitrile
CID 60644313
2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
CID 107499788
2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 11391514
(2S)-2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 129382605
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
2-(1-cyanoethoxy)benzonitrile
CID 60644293
4-[(1S)-1-cyanoethoxy]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 7546658
1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
CID 154083486

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenoxy)propanenitrile?
The IUPAC name of 2-(2-nitrophenoxy)propanenitrile (CID 60625801) is 2-(2-nitrophenoxy)propanenitrile.
What is the SMILES notation for 2-(2-nitrophenoxy)propanenitrile?
The canonical SMILES for 2-(2-nitrophenoxy)propanenitrile is CC(C#N)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrophenoxy)propanenitrile?
The InChIKey is DWXMWICEGARGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c1-7(6-10)14-9-5-3-2-4-8(9)11(12)13/h2-5,7H,1H3.
What are the key properties of 2-(2-nitrophenoxy)propanenitrile?
2-(2-nitrophenoxy)propanenitrile has a molecular weight of 192.17 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenoxy)propanenitrile is sourced from PubChem (CID 60625801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).