[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol

C14H12BrNO4 — CID 62115919

IUPAC[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4/c15-12-4-1-10(2-5-12)9-20-14-7-11(8-17)3-6-13(14)16(18)19/h1-7,17H,8-9H2
InChIKeyHJBGQMKIIPDNPS-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.43
Rot. Bonds5

About [3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol

[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol (PubChem CID 62115919) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is [3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
PubChem CID62115919
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Name[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1OCc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO4/c15-12-4-1-10(2-5-12)9-20-14-7-11(8-17)3-6-13(14)16(18)19/h1-7,17H,8-9H2
InChIKeyHJBGQMKIIPDNPS-UHFFFAOYSA-N
XLogP3.43
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

[3-[(3,5-difluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 105404143
3-[[4-(hydroxymethyl)phenyl]methoxy]-4-nitrobenzaldehyde
CID 115969403
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
[3-[(4-chloro-2-fluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 114850111
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
CID 62115209
[3-[(2-chloro-6-fluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 62116426
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819
4-bromo-1-nitro-2-(2-phenylmethoxyethoxy)benzene
CID 122504329
3-bromo-5-[[5-(chloromethyl)-2-nitrophenoxy]methyl]pyridine
CID 104799147
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 114672194

Frequently Asked Questions

What is the IUPAC name of [3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol?
The IUPAC name of [3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol (CID 62115919) is [3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol is O=[N+]([O-])c1ccc(CO)cc1OCc1ccc(Br)cc1.
What is the InChIKey of [3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol?
The InChIKey is HJBGQMKIIPDNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c15-12-4-1-10(2-5-12)9-20-14-7-11(8-17)3-6-13(14)16(18)19/h1-7,17H,8-9H2.
What are the key properties of [3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol?
[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol has a molecular weight of 338.16 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol is sourced from PubChem (CID 62115919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).