4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile

C14H8ClFN2O3 — CID 107349534

IUPAC4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(Cl)cc1OCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H8ClFN2O3/c15-11-5-4-9(7-17)13(6-11)21-8-10-2-1-3-12(14(10)16)18(19)20/h1-6H,8H2
InChIKeyJPCOMLRRZCLPIG-UHFFFAOYSA-N
MW306.68 g/mol
LogP3.84
Rot. Bonds4

About 4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile

4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile (PubChem CID 107349534) has the molecular formula C14H8ClFN2O3 and a molecular weight of 306.68 g/mol. Its IUPAC name is 4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile
PubChem CID107349534
Molecular FormulaC14H8ClFN2O3
Molecular Weight306.68 g/mol
Exact Mass306.02
IUPAC Name4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1ccc(Cl)cc1OCc1cccc([N+](=O)[O-])c1F
InChIInChI=1S/C14H8ClFN2O3/c15-11-5-4-9(7-17)13(6-11)21-8-10-2-1-3-12(14(10)16)18(19)20/h1-6H,8H2
InChIKeyJPCOMLRRZCLPIG-UHFFFAOYSA-N
XLogP3.84
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 53.84
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-chloro-6-nitrophenyl)methoxy]benzonitrile
CID 114322777
1-[(4-chloro-2-methylphenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348630
1-[(2,5-difluorophenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348727
2-fluoro-6-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile
CID 107348702
4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile
CID 114322789
1,3,5-trichloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzene
CID 107348680
2-fluoro-3-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 103886701
4-chloro-2-[(3-fluoro-5-nitrophenyl)methoxy]benzonitrile
CID 115980594
2-[2-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
CID 115460814
2-[(2-fluoro-3-nitrophenyl)methoxy]phenol
CID 107349940
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-2-fluoro-3-nitrobenzene
CID 107349917
1-[(3-chlorophenyl)methoxymethyl]-2-fluoro-3-nitrobenzene
CID 107348744

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile (CID 107349534) is 4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile is N#Cc1ccc(Cl)cc1OCc1cccc([N+](=O)[O-])c1F.
What is the InChIKey of 4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile?
The InChIKey is JPCOMLRRZCLPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN2O3/c15-11-5-4-9(7-17)13(6-11)21-8-10-2-1-3-12(14(10)16)18(19)20/h1-6H,8H2.
What are the key properties of 4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile?
4-chloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile has a molecular weight of 306.68 g/mol, XLogP of 3.84, 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-fluoro-3-nitrophenyl)methoxy]benzonitrile is sourced from PubChem (CID 107349534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).