3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile

C10H9ClN2O3 — CID 115002720

IUPAC3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
SMILESCC(C#N)COc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O3/c1-7(5-12)6-16-10-4-8(11)2-3-9(10)13(14)15/h2-4,7H,6H2,1H3
InChIKeyMXFUAFWQOJRZOZ-UHFFFAOYSA-N
MW240.65 g/mol
LogP2.79
Rot. Bonds4

About 3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile

3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile (PubChem CID 115002720) has the molecular formula C10H9ClN2O3 and a molecular weight of 240.65 g/mol. Its IUPAC name is 3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
PubChem CID115002720
Molecular FormulaC10H9ClN2O3
Molecular Weight240.65 g/mol
Exact Mass240.03
IUPAC Name3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
SMILESCC(C#N)COc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN2O3/c1-7(5-12)6-16-10-4-8(11)2-3-9(10)13(14)15/h2-4,7H,6H2,1H3
InChIKeyMXFUAFWQOJRZOZ-UHFFFAOYSA-N
XLogP2.79
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 52.79
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-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62306389
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile
CID 55057857
3-(2-chloro-4-nitrophenoxy)-2-methylpropanenitrile
CID 66524971
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile
CID 13265163
2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile
CID 112756923
3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 79421061
(2R)-1-(4-chloro-2-nitrophenoxy)propan-2-ol
CID 106933009
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62304681

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile?
The IUPAC name of 3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile (CID 115002720) is 3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile.
What is the SMILES notation for 3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile?
The canonical SMILES for 3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile is CC(C#N)COc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile?
The InChIKey is MXFUAFWQOJRZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O3/c1-7(5-12)6-16-10-4-8(11)2-3-9(10)13(14)15/h2-4,7H,6H2,1H3.
What are the key properties of 3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile?
3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile has a molecular weight of 240.65 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile is sourced from PubChem (CID 115002720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).