2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile

C15H11ClN2O3 — CID 43319843

IUPAC2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN2O3/c16-8-11-5-6-15(14(7-11)18(19)20)21-10-13-4-2-1-3-12(13)9-17/h1-7H,8,10H2
InChIKeyPPCRFRGXJMAZDE-UHFFFAOYSA-N
MW302.72 g/mol
LogP3.78
Rot. Bonds5

About 2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile

2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile (PubChem CID 43319843) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
PubChem CID43319843
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Name2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(CCl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClN2O3/c16-8-11-5-6-15(14(7-11)18(19)20)21-10-13-4-2-1-3-12(13)9-17/h1-7H,8,10H2
InChIKeyPPCRFRGXJMAZDE-UHFFFAOYSA-N
XLogP3.78
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319804
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 63050960
2-[(4-acetyl-2-nitrophenoxy)methyl]benzonitrile
CID 122143691
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 29279674
4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene
CID 65316735
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179
4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene
CID 43137783
2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile
CID 47443114
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene
CID 43141649
2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 7631814
1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
CID 107882569

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile (CID 43319843) is 2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(CCl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile?
The InChIKey is PPCRFRGXJMAZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c16-8-11-5-6-15(14(7-11)18(19)20)21-10-13-4-2-1-3-12(13)9-17/h1-7H,8,10H2.
What are the key properties of 2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile?
2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile has a molecular weight of 302.72 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile is sourced from PubChem (CID 43319843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).