3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol

C12H14BrNO4 — CID 106471353

IUPAC3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1CC1COCCC1O
InChIInChI=1S/C12H14BrNO4/c13-10-2-1-8(11(6-10)14(16)17)5-9-7-18-4-3-12(9)15/h1-2,6,9,12,15H,3-5,7H2
InChIKeyZLRVNZJPFWRSKZ-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.30
Rot. Bonds3

About 3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol

3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol (PubChem CID 106471353) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol
PubChem CID106471353
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol
SMILESO=[N+]([O-])c1cc(Br)ccc1CC1COCCC1O
InChIInChI=1S/C12H14BrNO4/c13-10-2-1-8(11(6-10)14(16)17)5-9-7-18-4-3-12(9)15/h1-2,6,9,12,15H,3-5,7H2
InChIKeyZLRVNZJPFWRSKZ-UHFFFAOYSA-N
XLogP2.30
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.30
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-[(4-bromo-2-chlorophenyl)methyl]oxan-4-ol
CID 106471285
2-[(4-bromo-2-nitrophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 114382415
2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098
4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline
CID 161127875
4-[(4-bromo-2-nitrophenyl)methoxy]cyclohexan-1-ol
CID 114381847
2-[(4-bromo-2-nitrophenyl)methyl]cyclohexan-1-one
CID 114381950
2-[(4-bromo-2-nitrophenyl)methyl]-1-chloro-2,3-dihydro-1H-indene
CID 114382434
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
4-[(4-bromo-2-nitrophenyl)methyl]-N-ethylthiolan-3-amine
CID 114382024
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
[(3S)-oxolan-3-yl] 4-bromo-2-nitrobenzoate
CID 96565280

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol (CID 106471353) is 3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol is O=[N+]([O-])c1cc(Br)ccc1CC1COCCC1O.
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol?
The InChIKey is ZLRVNZJPFWRSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c13-10-2-1-8(11(6-10)14(16)17)5-9-7-18-4-3-12(9)15/h1-2,6,9,12,15H,3-5,7H2.
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol?
3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol has a molecular weight of 316.15 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol is sourced from PubChem (CID 106471353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).