1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene

C14H12BrNO3 — CID 83132951

IUPAC1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
SMILESCc1cc(OCc2cccc([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C14H12BrNO3/c1-10-7-13(5-6-14(10)15)19-9-11-3-2-4-12(8-11)16(17)18/h2-8H,9H2,1H3
InChIKeyGOLJHHNKVDTEDJ-UHFFFAOYSA-N
MW322.16 g/mol
LogP4.24
Rot. Bonds4

About 1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene

1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene (PubChem CID 83132951) has the molecular formula C14H12BrNO3 and a molecular weight of 322.16 g/mol. Its IUPAC name is 1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
PubChem CID83132951
Molecular FormulaC14H12BrNO3
Molecular Weight322.16 g/mol
Exact Mass321.00
IUPAC Name1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
SMILESCc1cc(OCc2cccc([N+](=O)[O-])c2)ccc1Br
InChIInChI=1S/C14H12BrNO3/c1-10-7-13(5-6-14(10)15)19-9-11-3-2-4-12(8-11)16(17)18/h2-8H,9H2,1H3
InChIKeyGOLJHHNKVDTEDJ-UHFFFAOYSA-N
XLogP4.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
2-[(4-bromo-3-methylphenoxy)methyl]-1-chloro-4-nitrobenzene
CID 83133517
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
[5-[(4-bromo-3-methylphenoxy)methyl]-2-nitrophenyl]hydrazine
CID 83136867
5-[(3-nitrophenyl)methoxy]-2,3-dihydroinden-1-one
CID 104982102
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene?
The IUPAC name of 1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene (CID 83132951) is 1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene?
The canonical SMILES for 1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene is Cc1cc(OCc2cccc([N+](=O)[O-])c2)ccc1Br.
What is the InChIKey of 1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene?
The InChIKey is GOLJHHNKVDTEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3/c1-10-7-13(5-6-14(10)15)19-9-11-3-2-4-12(8-11)16(17)18/h2-8H,9H2,1H3.
What are the key properties of 1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene?
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene has a molecular weight of 322.16 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 83132951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).