2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile

C14H9ClN2O4 — CID 107716757

IUPAC2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Oc2c(Cl)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9ClN2O4/c1-20-10-6-5-9(8-16)13(7-10)21-14-11(15)3-2-4-12(14)17(18)19/h2-7H,1H3
InChIKeyUCTIXFFEUQPWDT-UHFFFAOYSA-N
MW304.69 g/mol
LogP3.92
Rot. Bonds4

About 2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile

2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile (PubChem CID 107716757) has the molecular formula C14H9ClN2O4 and a molecular weight of 304.69 g/mol. Its IUPAC name is 2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile
PubChem CID107716757
Molecular FormulaC14H9ClN2O4
Molecular Weight304.69 g/mol
Exact Mass304.03
IUPAC Name2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Oc2c(Cl)cccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H9ClN2O4/c1-20-10-6-5-9(8-16)13(7-10)21-14-11(15)3-2-4-12(14)17(18)19/h2-7H,1H3
InChIKeyUCTIXFFEUQPWDT-UHFFFAOYSA-N
XLogP3.92
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-fluoro-2-nitrophenoxy)-4-methoxybenzonitrile
CID 81297307
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
5-(2-chloro-6-nitrophenoxy)-2-nitroaniline
CID 107719254
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764
2-(3-iodophenoxy)-4-methoxybenzonitrile
CID 81305875
2-(4-bromo-2-methylphenoxy)-1-chloro-3-nitrobenzene
CID 114062733
1-[4-(2-chloro-6-nitrophenoxy)phenyl]ethanol
CID 107717274
4-methoxy-2-naphthalen-2-yloxybenzonitrile
CID 81297139
4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile
CID 114322777
5-chloro-2-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717215
2-(2,3-dichlorophenoxy)-5-nitrobenzonitrile
CID 514836

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile?
The IUPAC name of 2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile (CID 107716757) is 2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile?
The canonical SMILES for 2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile is COc1ccc(C#N)c(Oc2c(Cl)cccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile?
The InChIKey is UCTIXFFEUQPWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4/c1-20-10-6-5-9(8-16)13(7-10)21-14-11(15)3-2-4-12(14)17(18)19/h2-7H,1H3.
What are the key properties of 2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile?
2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile has a molecular weight of 304.69 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile is sourced from PubChem (CID 107716757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).