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

C14H9ClN2O4 — CID 9195338

IUPAC4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H9ClN2O4/c1-20-14-6-9(8-16)2-4-13(14)21-12-5-3-10(17(18)19)7-11(12)15/h2-7H,1H3
InChIKeyJVRIEARLVHHYLK-UHFFFAOYSA-N
MW304.69 g/mol
LogP3.92
Rot. Bonds4

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

4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile (PubChem CID 9195338) has the molecular formula C14H9ClN2O4 and a molecular weight of 304.69 g/mol. Its IUPAC name is 4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
PubChem CID9195338
Molecular FormulaC14H9ClN2O4
Molecular Weight304.69 g/mol
Exact Mass304.03
IUPAC Name4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Oc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H9ClN2O4/c1-20-14-6-9(8-16)2-4-13(14)21-12-5-3-10(17(18)19)7-11(12)15/h2-7H,1H3
InChIKeyJVRIEARLVHHYLK-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-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
3-bromo-4-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 82785694
N-(2-chloro-4-nitrophenyl)-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 16959885
3-chloro-4-(4-fluoro-2-methoxyphenoxy)benzonitrile
CID 11644815
4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 63992371
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
2-(4-cyano-2-methoxyphenoxy)-4-methylbenzonitrile
CID 62303478
2-(2-chloro-4-nitrophenoxy)-6-methylpyridine-4-carbonitrile
CID 114766888
3-chloro-4-(2-nitrophenoxy)benzonitrile
CID 11708872
3-(2-chloro-4-fluorophenoxy)-4-nitrobenzonitrile
CID 133477901
5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
3-methoxy-4-[(1R)-1-(3-nitrophenyl)ethoxy]benzonitrile
CID 8978383

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile?
The IUPAC name of 4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile (CID 9195338) is 4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile?
The canonical SMILES for 4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile is COc1cc(C#N)ccc1Oc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile?
The InChIKey is JVRIEARLVHHYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O4/c1-20-14-6-9(8-16)2-4-13(14)21-12-5-3-10(17(18)19)7-11(12)15/h2-7H,1H3.
What are the key properties of 4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile?
4-(2-chloro-4-nitrophenoxy)-3-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 4-(2-chloro-4-nitrophenoxy)-3-methoxybenzonitrile is sourced from PubChem (CID 9195338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).