(3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde

C13H15BrN2O4 — CID 58434613

IUPAC(3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde
SMILESCC([C@H]1CC[C@H](C=O)ON1c1ccc(Br)cc1)[N+](=O)[O-]
InChIInChI=1S/C13H15BrN2O4/c1-9(16(18)19)13-7-6-12(8-17)20-15(13)11-4-2-10(14)3-5-11/h2-5,8-9,12-13H,6-7H2,1H3/t9?,12-,13-/m1/s1
InChIKeyXQQVBHBQXQNJEA-VFVWQQSLSA-N
MW343.18 g/mol
LogP2.58
Rot. Bonds4

About (3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde

(3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde (PubChem CID 58434613) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is (3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde.

Molecular Properties

Compound Name(3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde
PubChem CID58434613
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name(3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde
SMILESCC([C@H]1CC[C@H](C=O)ON1c1ccc(Br)cc1)[N+](=O)[O-]
InChIInChI=1S/C13H15BrN2O4/c1-9(16(18)19)13-7-6-12(8-17)20-15(13)11-4-2-10(14)3-5-11/h2-5,8-9,12-13H,6-7H2,1H3/t9?,12-,13-/m1/s1
InChIKeyXQQVBHBQXQNJEA-VFVWQQSLSA-N
XLogP2.58
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde?
The IUPAC name of (3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde (CID 58434613) is (3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde.
What is the SMILES notation for (3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde?
The canonical SMILES for (3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde is CC([C@H]1CC[C@H](C=O)ON1c1ccc(Br)cc1)[N+](=O)[O-].
What is the InChIKey of (3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde?
The InChIKey is XQQVBHBQXQNJEA-VFVWQQSLSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-9(16(18)19)13-7-6-12(8-17)20-15(13)11-4-2-10(14)3-5-11/h2-5,8-9,12-13H,6-7H2,1H3/t9?,12-,13-/m1/s1.
What are the key properties of (3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde?
(3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde has a molecular weight of 343.18 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-2-(4-bromophenyl)-3-(1-nitroethyl)oxazinane-6-carbaldehyde is sourced from PubChem (CID 58434613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).