3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile

C14H8BrClN2O3 — CID 91685887

IUPAC3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C14H8BrClN2O3/c15-12-5-10(7-17)6-13(16)14(12)21-8-9-1-3-11(4-2-9)18(19)20/h1-6H,8H2
InChIKeyMASPACYZCFVOIM-UHFFFAOYSA-N
MW367.59 g/mol
LogP4.46
Rot. Bonds4

About 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile

3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile (PubChem CID 91685887) has the molecular formula C14H8BrClN2O3 and a molecular weight of 367.59 g/mol. Its IUPAC name is 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile
PubChem CID91685887
Molecular FormulaC14H8BrClN2O3
Molecular Weight367.59 g/mol
Exact Mass365.94
IUPAC Name3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile
SMILESN#Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C14H8BrClN2O3/c15-12-5-10(7-17)6-13(16)14(12)21-8-9-1-3-11(4-2-9)18(19)20/h1-6H,8H2
InChIKeyMASPACYZCFVOIM-UHFFFAOYSA-N
XLogP4.46
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.59
LogP ≤ 54.46
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

prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate
CID 91686011
1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene
CID 43516353
(2,6-dibromo-4-cyanophenyl) 2-(4-nitrophenoxy)acetate
CID 1242292
4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid
CID 3924196
N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 124556865
(E)-3-[3-bromo-5-chloro-4-[(4-iodophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376694
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 107745376
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
(5E)-5-[[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126051508
N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126223873
(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431
N-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126121029

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile?
The IUPAC name of 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile (CID 91685887) is 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile.
What is the SMILES notation for 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile?
The canonical SMILES for 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile is N#Cc1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile?
The InChIKey is MASPACYZCFVOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClN2O3/c15-12-5-10(7-17)6-13(16)14(12)21-8-9-1-3-11(4-2-9)18(19)20/h1-6H,8H2.
What are the key properties of 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile?
3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile has a molecular weight of 367.59 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile is sourced from PubChem (CID 91685887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).