(2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine

C16H15BrN2O3 — CID 118187430

IUPAC(2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)N(Cc1ccccc1)C[C@H](CBr)O2
InChIInChI=1S/C16H15BrN2O3/c17-9-14-11-18(10-12-4-2-1-3-5-12)15-8-13(19(20)21)6-7-16(15)22-14/h1-8,14H,9-11H2/t14-/m0/s1
InChIKeyGUZDEQAMBSFTCF-AWEZNQCLSA-N
MW363.21 g/mol
LogP3.76
Rot. Bonds4

About (2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine

(2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine (PubChem CID 118187430) has the molecular formula C16H15BrN2O3 and a molecular weight of 363.21 g/mol. Its IUPAC name is (2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
PubChem CID118187430
Molecular FormulaC16H15BrN2O3
Molecular Weight363.21 g/mol
Exact Mass362.03
IUPAC Name(2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
SMILESO=[N+]([O-])c1ccc2c(c1)N(Cc1ccccc1)C[C@H](CBr)O2
InChIInChI=1S/C16H15BrN2O3/c17-9-14-11-18(10-12-4-2-1-3-5-12)15-8-13(19(20)21)6-7-16(15)22-14/h1-8,14H,9-11H2/t14-/m0/s1
InChIKeyGUZDEQAMBSFTCF-AWEZNQCLSA-N
XLogP3.76
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 (2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine (CID 118187430) is (2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine is O=[N+]([O-])c1ccc2c(c1)N(Cc1ccccc1)C[C@H](CBr)O2.
What is the InChIKey of (2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
The InChIKey is GUZDEQAMBSFTCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15BrN2O3/c17-9-14-11-18(10-12-4-2-1-3-5-12)15-8-13(19(20)21)6-7-16(15)22-14/h1-8,14H,9-11H2/t14-/m0/s1.
What are the key properties of (2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine?
(2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine has a molecular weight of 363.21 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 118187430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).