4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile

C14H8Cl2N2O3 — CID 114322777

IUPAC4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(Cl)cc1OCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H8Cl2N2O3/c15-10-5-4-9(7-17)14(6-10)21-8-11-12(16)2-1-3-13(11)18(19)20/h1-6H,8H2
InChIKeyHNFCOFJMRWPURA-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.35
Rot. Bonds4

About 4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile

4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile (PubChem CID 114322777) has the molecular formula C14H8Cl2N2O3 and a molecular weight of 323.14 g/mol. Its IUPAC name is 4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile
PubChem CID114322777
Molecular FormulaC14H8Cl2N2O3
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(Cl)cc1OCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H8Cl2N2O3/c15-10-5-4-9(7-17)14(6-10)21-8-11-12(16)2-1-3-13(11)18(19)20/h1-6H,8H2
InChIKeyHNFCOFJMRWPURA-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
1-chloro-2-[(2-fluoro-5-methylphenoxy)methyl]-3-nitrobenzene
CID 64854337
4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile
CID 114322789
1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene
CID 107691151
1-chloro-3-nitro-2-(phenoxymethyl)benzene
CID 64765077
3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
CID 63746153
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
CID 107691546
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene
CID 83232062
4-chloro-2-(3-chloro-4-nitrophenoxy)benzonitrile
CID 63093764
4-chloro-2-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 114322743
4-chloro-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 115980594
2-chloro-4-[(2-chloro-6-nitrophenyl)methylamino]benzonitrile
CID 63746639

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile (CID 114322777) is 4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile is N#Cc1ccc(Cl)cc1OCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile?
The InChIKey is HNFCOFJMRWPURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O3/c15-10-5-4-9(7-17)14(6-10)21-8-11-12(16)2-1-3-13(11)18(19)20/h1-6H,8H2.
What are the key properties of 4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile?
4-chloro-2-[(2-chloro-6-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-6-nitrophenyl)methoxy]benzonitrile is sourced from PubChem (CID 114322777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).