5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene

C16H16BrNO3 — CID 43324538

IUPAC5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene
SMILESCc1cc(CBr)cc(C)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16BrNO3/c1-11-7-14(9-17)8-12(2)16(11)21-10-13-3-5-15(6-4-13)18(19)20/h3-8H,9-10H2,1-2H3
InChIKeyRLZOMVFEOJJYRR-UHFFFAOYSA-N
MW350.21 g/mol
LogP4.69
Rot. Bonds5

About 5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene

5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene (PubChem CID 43324538) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene
PubChem CID43324538
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene
SMILESCc1cc(CBr)cc(C)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16BrNO3/c1-11-7-14(9-17)8-12(2)16(11)21-10-13-3-5-15(6-4-13)18(19)20/h3-8H,9-10H2,1-2H3
InChIKeyRLZOMVFEOJJYRR-UHFFFAOYSA-N
XLogP4.69
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene
CID 165364462
5-(bromomethyl)-1,3-dimethyl-2-[(2-nitrophenyl)methoxy]benzene
CID 10784024
4-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
4-[[4-(bromomethyl)-2,6-dimethylphenoxy]methyl]pyridine
CID 43324541
1-(bromomethyl)-3,5-dichloro-2-[(4-nitrophenyl)methoxy]benzene
CID 43516353
N-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3,4-dimethylaniline
CID 126116072
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
7-methoxy-8-[(4-nitrophenyl)methoxy]naphthalen-2-ol
CID 71568732
(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2383767
4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione
CID 11771779
4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol
CID 15645368

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene?
The IUPAC name of 5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene (CID 43324538) is 5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene?
The canonical SMILES for 5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene is Cc1cc(CBr)cc(C)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene?
The InChIKey is RLZOMVFEOJJYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-11-7-14(9-17)8-12(2)16(11)21-10-13-3-5-15(6-4-13)18(19)20/h3-8H,9-10H2,1-2H3.
What are the key properties of 5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene?
5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene has a molecular weight of 350.21 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 43324538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).