2-chloro-4-(phenylmethoxymethoxy)benzonitrile

C15H12ClNO2 — CID 102674690

IUPAC2-chloro-4-(phenylmethoxymethoxy)benzonitrile
SMILESN#Cc1ccc(OCOCc2ccccc2)cc1Cl
InChIInChI=1S/C15H12ClNO2/c16-15-8-14(7-6-13(15)9-17)19-11-18-10-12-4-2-1-3-5-12/h1-8H,10-11H2
InChIKeyBBRAKNUEANIWAR-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.76
Rot. Bonds5

About 2-chloro-4-(phenylmethoxymethoxy)benzonitrile

2-chloro-4-(phenylmethoxymethoxy)benzonitrile (PubChem CID 102674690) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-chloro-4-(phenylmethoxymethoxy)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(phenylmethoxymethoxy)benzonitrile
PubChem CID102674690
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name2-chloro-4-(phenylmethoxymethoxy)benzonitrile
SMILESN#Cc1ccc(OCOCc2ccccc2)cc1Cl
InChIInChI=1S/C15H12ClNO2/c16-15-8-14(7-6-13(15)9-17)19-11-18-10-12-4-2-1-3-5-12/h1-8H,10-11H2
InChIKeyBBRAKNUEANIWAR-UHFFFAOYSA-N
XLogP3.76
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447
2-chloro-1-nitro-4-(phenylmethoxymethoxy)benzene
CID 104597857
2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
4-[(4-aminophenyl)methoxy]-2-chlorobenzonitrile
CID 62945870
2-chloro-4-[(4-ethylphenyl)methoxy]benzonitrile
CID 102723978
2-(methoxymethoxymethyl)-4-phenylmethoxybenzonitrile
CID 138974840
2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 102723934
2-chloro-4-[(3,5-difluorophenyl)methoxy]benzonitrile
CID 102724091
2-chloro-4-(3-phenylprop-2-enoxy)benzonitrile
CID 76981690
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337
2-chloro-4-[(3,4-difluorophenyl)methoxy]benzonitrile
CID 102674498
2-chloro-4-[2-(2-hydroxyethoxy)ethoxy]benzonitrile
CID 102674632

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(phenylmethoxymethoxy)benzonitrile?
The IUPAC name of 2-chloro-4-(phenylmethoxymethoxy)benzonitrile (CID 102674690) is 2-chloro-4-(phenylmethoxymethoxy)benzonitrile.
What is the SMILES notation for 2-chloro-4-(phenylmethoxymethoxy)benzonitrile?
The canonical SMILES for 2-chloro-4-(phenylmethoxymethoxy)benzonitrile is N#Cc1ccc(OCOCc2ccccc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(phenylmethoxymethoxy)benzonitrile?
The InChIKey is BBRAKNUEANIWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c16-15-8-14(7-6-13(15)9-17)19-11-18-10-12-4-2-1-3-5-12/h1-8H,10-11H2.
What are the key properties of 2-chloro-4-(phenylmethoxymethoxy)benzonitrile?
2-chloro-4-(phenylmethoxymethoxy)benzonitrile has a molecular weight of 273.72 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(phenylmethoxymethoxy)benzonitrile is sourced from PubChem (CID 102674690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).