3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile

C14H9ClN2O3 — CID 107657758

IUPAC3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN2O3/c1-9-5-6-10(8-16)7-13(9)20-12-4-2-3-11(15)14(12)17(18)19/h2-7H,1H3
InChIKeyRWVWKYIFPYDGLF-UHFFFAOYSA-N
MW288.69 g/mol
LogP4.22
Rot. Bonds3

About 3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile

3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile (PubChem CID 107657758) has the molecular formula C14H9ClN2O3 and a molecular weight of 288.69 g/mol. Its IUPAC name is 3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile
PubChem CID107657758
Molecular FormulaC14H9ClN2O3
Molecular Weight288.69 g/mol
Exact Mass288.03
IUPAC Name3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN2O3/c1-9-5-6-10(8-16)7-13(9)20-12-4-2-3-11(15)14(12)17(18)19/h2-7H,1H3
InChIKeyRWVWKYIFPYDGLF-UHFFFAOYSA-N
XLogP4.22
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 54.22
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

1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
3-(3-chloro-2-nitrophenoxy)-2-methylpyridine
CID 104835444
4-methyl-3-[2-(4-nitrophenyl)ethoxy]benzonitrile
CID 107663140
3-chloro-4-(2-nitrophenoxy)benzonitrile
CID 11708872
4-(2-chlorophenoxy)-3-methylbenzonitrile
CID 54934374
1-chloro-3-(2-methylsulfanylphenoxy)-2-nitrobenzene
CID 113458813
4-[2-(3-methyl-2-nitrophenoxy)ethyl]benzonitrile
CID 54524134
4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
CID 9195338
3-[2-chloro-4-(chloromethyl)phenoxy]-4-methylbenzonitrile
CID 107659190
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
N-methyl-1-[4-methyl-3-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 105407168
4-methyl-3-[(2-nitrophenyl)methoxy]benzonitrile
CID 103760077

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile?
The IUPAC name of 3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile (CID 107657758) is 3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile.
What is the SMILES notation for 3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile?
The canonical SMILES for 3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile is Cc1ccc(C#N)cc1Oc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile?
The InChIKey is RWVWKYIFPYDGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3/c1-9-5-6-10(8-16)7-13(9)20-12-4-2-3-11(15)14(12)17(18)19/h2-7H,1H3.
What are the key properties of 3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile?
3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile has a molecular weight of 288.69 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-nitrophenoxy)-4-methylbenzonitrile is sourced from PubChem (CID 107657758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).