4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile

C14H8Cl2N2O3 — CID 114322789

IUPAC4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(Cl)cc1OCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H8Cl2N2O3/c15-11-3-1-9(7-17)14(5-11)21-8-10-2-4-12(18(19)20)6-13(10)16/h1-6H,8H2
InChIKeyKIRWKXYEYWZJBY-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.35
Rot. Bonds4

About 4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile

4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile (PubChem CID 114322789) has the molecular formula C14H8Cl2N2O3 and a molecular weight of 323.14 g/mol. Its IUPAC name is 4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile
PubChem CID114322789
Molecular FormulaC14H8Cl2N2O3
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(Cl)cc1OCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H8Cl2N2O3/c15-11-3-1-9(7-17)14(5-11)21-8-10-2-4-12(18(19)20)6-13(10)16/h1-6H,8H2
InChIKeyKIRWKXYEYWZJBY-UHFFFAOYSA-N
XLogP4.35
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.14
LogP ≤ 54.35
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-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile
CID 107349534
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
4-chloro-2-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 114322743
4-chloro-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 115980594
1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene
CID 114672979
3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
CID 102665829
4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile
CID 114322777
4-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063
2-chloro-3-[(2-chloro-4-nitrophenyl)methoxy]pyridine
CID 65102083
2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
CID 74762646
4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691373
2-bromo-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile (CID 114322789) is 4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile is N#Cc1ccc(Cl)cc1OCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile?
The InChIKey is KIRWKXYEYWZJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O3/c15-11-3-1-9(7-17)14(5-11)21-8-10-2-4-12(18(19)20)6-13(10)16/h1-6H,8H2.
What are the key properties of 4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile?
4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile has a molecular weight of 323.14 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile is sourced from PubChem (CID 114322789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).