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

C14H9ClN2O3 — CID 47443114

IUPAC2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H9ClN2O3/c15-13-7-12(5-6-14(13)17(18)19)20-9-11-4-2-1-3-10(11)8-16/h1-7H,9H2
InChIKeyROIULRIBMBWQGY-UHFFFAOYSA-N
MW288.69 g/mol
LogP3.70
Rot. Bonds4

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

2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile (PubChem CID 47443114) has the molecular formula C14H9ClN2O3 and a molecular weight of 288.69 g/mol. Its IUPAC name is 2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile
PubChem CID47443114
Molecular FormulaC14H9ClN2O3
Molecular Weight288.69 g/mol
Exact Mass288.03
IUPAC Name2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H9ClN2O3/c15-13-7-12(5-6-14(13)17(18)19)20-9-11-4-2-1-3-10(11)8-16/h1-7H,9H2
InChIKeyROIULRIBMBWQGY-UHFFFAOYSA-N
XLogP3.70
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 53.70
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

2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
2-chloro-4-[(5-chloro-2-nitrophenyl)methoxy]benzonitrile
CID 102724066
2-[(3-amino-4-chlorophenoxy)methyl]benzonitrile
CID 58022209
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
CID 78977048
2-[(3,5-dichlorophenoxy)methyl]benzonitrile
CID 22688290
4-[(2-nitrophenyl)methoxy]benzonitrile
CID 24702711
2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319843
2-(3-chloro-4-nitrophenoxy)-1-phenylethanone
CID 47443115
1-chloro-2-fluoro-4-[(2-nitrophenyl)methoxy]benzene
CID 82727180
2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857
2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 102723934
4-[(2-cyanophenyl)methoxy]-2-fluorobenzonitrile
CID 78952814

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile (CID 47443114) is 2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile is N#Cc1ccccc1COc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile?
The InChIKey is ROIULRIBMBWQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O3/c15-13-7-12(5-6-14(13)17(18)19)20-9-11-4-2-1-3-10(11)8-16/h1-7H,9H2.
What are the key properties of 2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile?
2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile has a molecular weight of 288.69 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile is sourced from PubChem (CID 47443114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).