[4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol

C12H15BrN2O4 — CID 106299516

IUPAC[4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(Br)cc1NC1(CO)CCOCC1
InChIInChI=1S/C12H15BrN2O4/c13-9-1-2-11(15(17)18)10(7-9)14-12(8-16)3-5-19-6-4-12/h1-2,7,14,16H,3-6,8H2
InChIKeyXVDQJIWZYBUMPS-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.31
Rot. Bonds4

About [4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol

[4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol (PubChem CID 106299516) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is [4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol
PubChem CID106299516
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name[4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(Br)cc1NC1(CO)CCOCC1
InChIInChI=1S/C12H15BrN2O4/c13-9-1-2-11(15(17)18)10(7-9)14-12(8-16)3-5-19-6-4-12/h1-2,7,14,16H,3-6,8H2
InChIKeyXVDQJIWZYBUMPS-UHFFFAOYSA-N
XLogP2.31
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-bromo-2-nitroanilino)cyclohexyl]methanol
CID 65343189
[1-(4-bromo-2-nitroanilino)cyclopentyl]methanol
CID 62518867
[4-(4-iodo-2-nitroanilino)oxan-4-yl]methanol
CID 106299967
1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 65341991
[4-[(6-methyl-3-nitro-2-pyridinyl)amino]oxan-4-yl]methanol
CID 106299450
[4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol
CID 106301126
[4-(3-nitroanilino)oxan-4-yl]methanol
CID 114170363
N-[4-(hydroxymethyl)oxan-4-yl]-5-methyl-2-nitrobenzamide
CID 106297438
3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
CID 114170315
[4-[(6-amino-4-nitro-2-pyridinyl)amino]oxan-4-yl]methanol
CID 106301141
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 114905281
3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 114382157

Frequently Asked Questions

What is the IUPAC name of [4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol?
The IUPAC name of [4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol (CID 106299516) is [4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol.
What is the SMILES notation for [4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol?
The canonical SMILES for [4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol is O=[N+]([O-])c1ccc(Br)cc1NC1(CO)CCOCC1.
What is the InChIKey of [4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol?
The InChIKey is XVDQJIWZYBUMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c13-9-1-2-11(15(17)18)10(7-9)14-12(8-16)3-5-19-6-4-12/h1-2,7,14,16H,3-6,8H2.
What are the key properties of [4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol?
[4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol has a molecular weight of 331.17 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-bromo-2-nitroanilino)oxan-4-yl]methanol is sourced from PubChem (CID 106299516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).