(3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide

C12H13BrN2O4 — CID 97338451

IUPAC(3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(Br)c1)[C@@H]1CCCOC1
InChIInChI=1S/C12H13BrN2O4/c13-10-6-9(3-4-11(10)15(17)18)14-12(16)8-2-1-5-19-7-8/h3-4,6,8H,1-2,5,7H2,(H,14,16)/t8-/m1/s1
InChIKeyKTNGDFJVYFVXCO-MRVPVSSYSA-N
MW329.15 g/mol
LogP2.72
Rot. Bonds3

About (3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide

(3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide (PubChem CID 97338451) has the molecular formula C12H13BrN2O4 and a molecular weight of 329.15 g/mol. Its IUPAC name is (3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide
PubChem CID97338451
Molecular FormulaC12H13BrN2O4
Molecular Weight329.15 g/mol
Exact Mass328.01
IUPAC Name(3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(Br)c1)[C@@H]1CCCOC1
InChIInChI=1S/C12H13BrN2O4/c13-10-6-9(3-4-11(10)15(17)18)14-12(16)8-2-1-5-19-7-8/h3-4,6,8H,1-2,5,7H2,(H,14,16)/t8-/m1/s1
InChIKeyKTNGDFJVYFVXCO-MRVPVSSYSA-N
XLogP2.72
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.72
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

N-(6-bromonaphthalen-2-yl)oxane-3-carboxamide
CID 81004002
N-(3-bromo-4-cyanophenyl)oxolane-3-carboxamide
CID 112736097
N-(3-bromo-4-nitrophenyl)oxepan-4-amine
CID 82865027
N-(4-bromo-3,5-dimethylphenyl)oxane-3-carboxamide
CID 106491147
N-[3-(cyclopentanecarbonylamino)-4-nitrophenyl]cyclopentanecarboxamide
CID 4114738
N-(3-bromo-4-nitrophenyl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 166418599
N-(3-fluoro-4-hydroxyphenyl)oxane-3-carboxamide
CID 64780687
N-(3-aminophenyl)oxane-3-carboxamide
CID 63011823
N-(2-bromo-4-chlorophenyl)oxane-3-carboxamide
CID 81028663
N-(3-amino-4-ethylphenyl)oxane-3-carboxamide
CID 63010461
N-(3-methyl-4-sulfamoylphenyl)oxane-3-carboxamide
CID 63015081
N-(3-bromo-4-nitrophenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 82865640

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide?
The IUPAC name of (3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide (CID 97338451) is (3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide.
What is the SMILES notation for (3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide?
The canonical SMILES for (3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide is O=C(Nc1ccc([N+](=O)[O-])c(Br)c1)[C@@H]1CCCOC1.
What is the InChIKey of (3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide?
The InChIKey is KTNGDFJVYFVXCO-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13BrN2O4/c13-10-6-9(3-4-11(10)15(17)18)14-12(16)8-2-1-5-19-7-8/h3-4,6,8H,1-2,5,7H2,(H,14,16)/t8-/m1/s1.
What are the key properties of (3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide?
(3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide has a molecular weight of 329.15 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3-bromo-4-nitrophenyl)oxane-3-carboxamide is sourced from PubChem (CID 97338451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).