2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile

C11H11ClN2O2 — CID 13265134

IUPAC2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H11ClN2O2/c1-7(2)9(6-13)8-3-4-11(14(15)16)10(12)5-8/h3-5,7,9H,1-2H3
InChIKeySCTYQEBZWBIFTK-UHFFFAOYSA-N
MW238.67 g/mol
LogP3.51
Rot. Bonds3

About 2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile

2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile (PubChem CID 13265134) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile
PubChem CID13265134
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile
SMILESCC(C)C(C#N)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H11ClN2O2/c1-7(2)9(6-13)8-3-4-11(14(15)16)10(12)5-8/h3-5,7,9H,1-2H3
InChIKeySCTYQEBZWBIFTK-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-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile
CID 13265163
(1R)-1-(3-chloro-4-nitrophenyl)ethanamine
CID 96955788
2-(4-chloro-3-nitrophenyl)propanenitrile
CID 15558037
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
3-chloro-N-(cyanomethyl)-4-nitro-N-propan-2-ylbenzamide
CID 103873332
3-methylbutan-2-yl 3-chloro-4-nitrobenzoate
CID 82786575
2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
CID 107499788
3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile
CID 55036073
(2R)-2-(2-chloro-4-nitro-5-propan-2-ylphenyl)-2-(4-chlorophenyl)acetonitrile
CID 92951203
3-chloro-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256
4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
CID 82787588

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile?
The IUPAC name of 2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile (CID 13265134) is 2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile.
What is the SMILES notation for 2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile?
The canonical SMILES for 2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile is CC(C)C(C#N)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile?
The InChIKey is SCTYQEBZWBIFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-7(2)9(6-13)8-3-4-11(14(15)16)10(12)5-8/h3-5,7,9H,1-2H3.
What are the key properties of 2-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile?
2-(3-chloro-4-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-(3-chloro-4-nitrophenyl)-3-methylbutanenitrile is sourced from PubChem (CID 13265134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).