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

C14H9ClN2O3 — CID 81281543

IUPAC4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
SMILESCc1cc(Oc2ccc(Cl)cc2[N+](=O)[O-])ccc1C#N
InChIInChI=1S/C14H9ClN2O3/c1-9-6-12(4-2-10(9)8-16)20-14-5-3-11(15)7-13(14)17(18)19/h2-7H,1H3
InChIKeyMXCNEOQNGVWSLD-UHFFFAOYSA-N
MW288.69 g/mol
LogP4.22
Rot. Bonds3

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

4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile (PubChem CID 81281543) has the molecular formula C14H9ClN2O3 and a molecular weight of 288.69 g/mol. Its IUPAC name is 4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
PubChem CID81281543
Molecular FormulaC14H9ClN2O3
Molecular Weight288.69 g/mol
Exact Mass288.03
IUPAC Name4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile
SMILESCc1cc(Oc2ccc(Cl)cc2[N+](=O)[O-])ccc1C#N
InChIInChI=1S/C14H9ClN2O3/c1-9-6-12(4-2-10(9)8-16)20-14-5-3-11(15)7-13(14)17(18)19/h2-7H,1H3
InChIKeyMXCNEOQNGVWSLD-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

4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
1-[4-(4-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62130681
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
2-bromo-4-(4-chloro-2-nitrophenoxy)-1-fluorobenzene
CID 83235030
4-(2-methoxy-5-nitrophenoxy)-2-methylbenzonitrile
CID 81273441
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
4-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
4-(4-chloro-2-nitrophenoxy)benzamide
CID 9108833
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile?
The IUPAC name of 4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile (CID 81281543) is 4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile.
What is the SMILES notation for 4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile?
The canonical SMILES for 4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile is Cc1cc(Oc2ccc(Cl)cc2[N+](=O)[O-])ccc1C#N.
What is the InChIKey of 4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile?
The InChIKey is MXCNEOQNGVWSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3/c1-9-6-12(4-2-10(9)8-16)20-14-5-3-11(15)7-13(14)17(18)19/h2-7H,1H3.
What are the key properties of 4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile?
4-(4-chloro-2-nitrophenoxy)-2-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 4-(4-chloro-2-nitrophenoxy)-2-methylbenzonitrile is sourced from PubChem (CID 81281543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).