3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile

C14H8Cl2N2O3 — CID 102665829

IUPAC3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H8Cl2N2O3/c15-11-3-4-14(13(6-11)18(19)20)21-8-10-2-1-9(7-17)5-12(10)16/h1-6H,8H2
InChIKeyNABFHIJWYBXAER-UHFFFAOYSA-N
MW323.14 g/mol
LogP4.35
Rot. Bonds4

About 3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile

3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile (PubChem CID 102665829) has the molecular formula C14H8Cl2N2O3 and a molecular weight of 323.14 g/mol. Its IUPAC name is 3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
PubChem CID102665829
Molecular FormulaC14H8Cl2N2O3
Molecular Weight323.14 g/mol
Exact Mass321.99
IUPAC Name3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H8Cl2N2O3/c15-11-3-4-14(13(6-11)18(19)20)21-8-10-2-1-9(7-17)5-12(10)16/h1-6H,8H2
InChIKeyNABFHIJWYBXAER-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

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4-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
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4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile
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3-[3-(4-chloro-2-nitrophenoxy)propoxy]benzonitrile
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2-[4-[(4-chloro-2-nitrophenoxy)methyl]phenyl]acetonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile (CID 102665829) is 3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile is N#Cc1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile?
The InChIKey is NABFHIJWYBXAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N2O3/c15-11-3-4-14(13(6-11)18(19)20)21-8-10-2-1-9(7-17)5-12(10)16/h1-6H,8H2.
What are the key properties of 3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile?
3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]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 3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile is sourced from PubChem (CID 102665829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).