2-(5-chloro-2-nitrophenoxy)propanenitrile

C9H7ClN2O3 — CID 62304498

IUPAC2-(5-chloro-2-nitrophenoxy)propanenitrile
SMILESCC(C#N)Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O3/c1-6(5-11)15-9-4-7(10)2-3-8(9)12(13)14/h2-4,6H,1H3
InChIKeyHNPHYFNCFNJNEJ-UHFFFAOYSA-N
MW226.62 g/mol
LogP2.54
Rot. Bonds3

About 2-(5-chloro-2-nitrophenoxy)propanenitrile

2-(5-chloro-2-nitrophenoxy)propanenitrile (PubChem CID 62304498) has the molecular formula C9H7ClN2O3 and a molecular weight of 226.62 g/mol. Its IUPAC name is 2-(5-chloro-2-nitrophenoxy)propanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-nitrophenoxy)propanenitrile
PubChem CID62304498
Molecular FormulaC9H7ClN2O3
Molecular Weight226.62 g/mol
Exact Mass226.01
IUPAC Name2-(5-chloro-2-nitrophenoxy)propanenitrile
SMILESCC(C#N)Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H7ClN2O3/c1-6(5-11)15-9-4-7(10)2-3-8(9)12(13)14/h2-4,6H,1H3
InChIKeyHNPHYFNCFNJNEJ-UHFFFAOYSA-N
XLogP2.54
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 52.54
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

2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
CID 107499788
3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
CID 115002720
2-(2-nitrophenoxy)propanenitrile
CID 60625801
2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile
CID 13265163
2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62306389
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030
1-cyanoethyl 4-chloro-2-nitrobenzoate
CID 16796803
2-(4-formyl-2-nitrophenoxy)propanenitrile
CID 60644313
4-(1-cyanoethoxy)-2-methyl-5-nitrobenzenesulfonyl chloride
CID 82910295
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-nitrophenoxy)propanenitrile?
The IUPAC name of 2-(5-chloro-2-nitrophenoxy)propanenitrile (CID 62304498) is 2-(5-chloro-2-nitrophenoxy)propanenitrile.
What is the SMILES notation for 2-(5-chloro-2-nitrophenoxy)propanenitrile?
The canonical SMILES for 2-(5-chloro-2-nitrophenoxy)propanenitrile is CC(C#N)Oc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-2-nitrophenoxy)propanenitrile?
The InChIKey is HNPHYFNCFNJNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O3/c1-6(5-11)15-9-4-7(10)2-3-8(9)12(13)14/h2-4,6H,1H3.
What are the key properties of 2-(5-chloro-2-nitrophenoxy)propanenitrile?
2-(5-chloro-2-nitrophenoxy)propanenitrile has a molecular weight of 226.62 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-nitrophenoxy)propanenitrile is sourced from PubChem (CID 62304498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).