6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde

C9H8BrNO2 — CID 130050805

IUPAC6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde
SMILESO=Cc1cc(Br)cc2c1OCCN2
InChIInChI=1S/C9H8BrNO2/c10-7-3-6(5-12)9-8(4-7)11-1-2-13-9/h3-5,11H,1-2H2
InChIKeyMSZRUURYMKLOOM-UHFFFAOYSA-N
MW242.07 g/mol
LogP2.07
Rot. Bonds1

About 6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde

6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde (PubChem CID 130050805) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde.

Molecular Properties

Compound Name6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde
PubChem CID130050805
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde
SMILESO=Cc1cc(Br)cc2c1OCCN2
InChIInChI=1S/C9H8BrNO2/c10-7-3-6(5-12)9-8(4-7)11-1-2-13-9/h3-5,11H,1-2H2
InChIKeyMSZRUURYMKLOOM-UHFFFAOYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde?
The IUPAC name of 6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde (CID 130050805) is 6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde.
What is the SMILES notation for 6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde?
The canonical SMILES for 6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde is O=Cc1cc(Br)cc2c1OCCN2.
What is the InChIKey of 6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde?
The InChIKey is MSZRUURYMKLOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-7-3-6(5-12)9-8(4-7)11-1-2-13-9/h3-5,11H,1-2H2.
What are the key properties of 6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde?
6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde has a molecular weight of 242.07 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-dihydro-2H-1,4-benzoxazine-8-carbaldehyde is sourced from PubChem (CID 130050805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).