2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile

C11H11ClN2O2 — CID 13265163

IUPAC2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O2/c1-7(2)10(6-13)9-5-8(12)3-4-11(9)14(15)16/h3-5,7,10H,1-2H3
InChIKeyREQGSOGRHXQVCR-UHFFFAOYSA-N
MW238.67 g/mol
LogP3.51
Rot. Bonds3

About 2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile

2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile (PubChem CID 13265163) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile
PubChem CID13265163
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O2/c1-7(2)10(6-13)9-5-8(12)3-4-11(9)14(15)16/h3-5,7,10H,1-2H3
InChIKeyREQGSOGRHXQVCR-UHFFFAOYSA-N
XLogP3.51
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile
CID 13265134
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
3-(5-chloro-2-nitrophenyl)butan-2-ol
CID 115472092
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
CID 115002720
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
CID 131015148
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
1-cyanoethyl 4-chloro-2-nitrobenzoate
CID 16796803
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 79421061
2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine
CID 115472081

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile?
The IUPAC name of 2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile (CID 13265163) is 2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile is CC(C)C(C#N)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile?
The InChIKey is REQGSOGRHXQVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-7(2)10(6-13)9-5-8(12)3-4-11(9)14(15)16/h3-5,7,10H,1-2H3.
What are the key properties of 2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile?
2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile has a molecular weight of 238.67 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile is sourced from PubChem (CID 13265163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).