2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile

C11H11ClN2O3 — CID 112756923

IUPAC2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile
SMILESCC(C)COc1cc(Cl)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O3/c1-7(2)6-17-11-4-9(12)8(5-13)3-10(11)14(15)16/h3-4,7H,6H2,1-2H3
InChIKeySSZRPKQJBDBVJA-UHFFFAOYSA-N
MW254.67 g/mol
LogP3.15
Rot. Bonds4

About 2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile

2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile (PubChem CID 112756923) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile
PubChem CID112756923
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile
SMILESCC(C)COc1cc(Cl)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O3/c1-7(2)6-17-11-4-9(12)8(5-13)3-10(11)14(15)16/h3-4,7H,6H2,1-2H3
InChIKeySSZRPKQJBDBVJA-UHFFFAOYSA-N
XLogP3.15
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 53.15
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-chloro-5-ethoxy-4-(2-methylpropoxy)benzonitrile
CID 100586525
2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide
CID 112756919
ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate
CID 112756911
3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
CID 115002720
2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
CID 107499788
4-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015854
3-(2-chloro-4-nitrophenoxy)-2-methylpropanenitrile
CID 66524971
2-methyl-1-[4-(2-methylpropoxy)-3-nitrophenyl]propan-1-one
CID 82064102
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
1,2-dichloro-3-(2-methylpropoxy)-4-nitrobenzene
CID 10332995
1-chloro-3-(2-methylpropoxy)-2-nitrobenzene
CID 104835274
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile?
The IUPAC name of 2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile (CID 112756923) is 2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile?
The canonical SMILES for 2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile is CC(C)COc1cc(Cl)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile?
The InChIKey is SSZRPKQJBDBVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-7(2)6-17-11-4-9(12)8(5-13)3-10(11)14(15)16/h3-4,7H,6H2,1-2H3.
What are the key properties of 2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile?
2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile has a molecular weight of 254.67 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 112756923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).