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

C19H18BrClN2O4 — CID 58434603

IUPAC(3R,6R)-2-(4-bromophenyl)-3-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde
SMILESO=C[C@H]1CC[C@H](C(Cc2ccc(Cl)cc2)[N+](=O)[O-])N(c2ccc(Br)cc2)O1
InChIInChI=1S/C19H18BrClN2O4/c20-14-3-7-16(8-4-14)22-18(10-9-17(12-24)27-22)19(23(25)26)11-13-1-5-15(21)6-2-13/h1-8,12,17-19H,9-11H2/t17-,18-,19?/m1/s1
InChIKeyOMEYVNIBBNEFQO-PWCSWUJKSA-N
MW453.72 g/mol
LogP4.46
Rot. Bonds6

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

(3R,6R)-2-(4-bromophenyl)-3-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde (PubChem CID 58434603) has the molecular formula C19H18BrClN2O4 and a molecular weight of 453.72 g/mol. Its IUPAC name is (3R,6R)-2-(4-bromophenyl)-3-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde.

Molecular Properties

Compound Name(3R,6R)-2-(4-bromophenyl)-3-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde
PubChem CID58434603
Molecular FormulaC19H18BrClN2O4
Molecular Weight453.72 g/mol
Exact Mass452.01
IUPAC Name(3R,6R)-2-(4-bromophenyl)-3-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde
SMILESO=C[C@H]1CC[C@H](C(Cc2ccc(Cl)cc2)[N+](=O)[O-])N(c2ccc(Br)cc2)O1
InChIInChI=1S/C19H18BrClN2O4/c20-14-3-7-16(8-4-14)22-18(10-9-17(12-24)27-22)19(23(25)26)11-13-1-5-15(21)6-2-13/h1-8,12,17-19H,9-11H2/t17-,18-,19?/m1/s1
InChIKeyOMEYVNIBBNEFQO-PWCSWUJKSA-N
XLogP4.46
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.72
LogP ≤ 54.46
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-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde?
The IUPAC name of (3R,6R)-2-(4-bromophenyl)-3-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde (CID 58434603) is (3R,6R)-2-(4-bromophenyl)-3-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde.
What is the SMILES notation for (3R,6R)-2-(4-bromophenyl)-3-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde?
The canonical SMILES for (3R,6R)-2-(4-bromophenyl)-3-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde is O=C[C@H]1CC[C@H](C(Cc2ccc(Cl)cc2)[N+](=O)[O-])N(c2ccc(Br)cc2)O1.
What is the InChIKey of (3R,6R)-2-(4-bromophenyl)-3-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde?
The InChIKey is OMEYVNIBBNEFQO-PWCSWUJKSA-N. The full InChI is InChI=1S/C19H18BrClN2O4/c20-14-3-7-16(8-4-14)22-18(10-9-17(12-24)27-22)19(23(25)26)11-13-1-5-15(21)6-2-13/h1-8,12,17-19H,9-11H2/t17-,18-,19?/m1/s1.
What are the key properties of (3R,6R)-2-(4-bromophenyl)-3-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde?
(3R,6R)-2-(4-bromophenyl)-3-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde has a molecular weight of 453.72 g/mol, XLogP of 4.46, 6 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-[2-(4-chlorophenyl)-1-nitroethyl]oxazinane-6-carbaldehyde is sourced from PubChem (CID 58434603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).