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

C19H19BrN2O4 — CID 58434575

IUPAC(3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde
SMILESO=C[C@H]1CC[C@H](C(Cc2ccc(Br)cc2)[N+](=O)[O-])N(c2ccccc2)O1
InChIInChI=1S/C19H19BrN2O4/c20-15-8-6-14(7-9-15)12-19(22(24)25)18-11-10-17(13-23)26-21(18)16-4-2-1-3-5-16/h1-9,13,17-19H,10-12H2/t17-,18-,19?/m1/s1
InChIKeyBHRVCQRGBOCYNV-PWCSWUJKSA-N
MW419.28 g/mol
LogP3.81
Rot. Bonds6

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

(3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde (PubChem CID 58434575) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is (3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde.

Molecular Properties

Compound Name(3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde
PubChem CID58434575
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name(3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde
SMILESO=C[C@H]1CC[C@H](C(Cc2ccc(Br)cc2)[N+](=O)[O-])N(c2ccccc2)O1
InChIInChI=1S/C19H19BrN2O4/c20-15-8-6-14(7-9-15)12-19(22(24)25)18-11-10-17(13-23)26-21(18)16-4-2-1-3-5-16/h1-9,13,17-19H,10-12H2/t17-,18-,19?/m1/s1
InChIKeyBHRVCQRGBOCYNV-PWCSWUJKSA-N
XLogP3.81
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 53.81
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)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde?
The IUPAC name of (3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde (CID 58434575) is (3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde.
What is the SMILES notation for (3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde?
The canonical SMILES for (3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde is O=C[C@H]1CC[C@H](C(Cc2ccc(Br)cc2)[N+](=O)[O-])N(c2ccccc2)O1.
What is the InChIKey of (3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde?
The InChIKey is BHRVCQRGBOCYNV-PWCSWUJKSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c20-15-8-6-14(7-9-15)12-19(22(24)25)18-11-10-17(13-23)26-21(18)16-4-2-1-3-5-16/h1-9,13,17-19H,10-12H2/t17-,18-,19?/m1/s1.
What are the key properties of (3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde?
(3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde has a molecular weight of 419.28 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[2-(4-bromophenyl)-1-nitroethyl]-2-phenyloxazinane-6-carbaldehyde is sourced from PubChem (CID 58434575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).