2-iodo-4H-3,1-benzoxazine-4-carbaldehyde

C9H6INO2 — CID 174360178

IUPAC2-iodo-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(I)=Nc2ccccc21
InChIInChI=1S/C9H6INO2/c10-9-11-7-4-2-1-3-6(7)8(5-12)13-9/h1-5,8H
InChIKeyXIZTVNPGMYMKBK-UHFFFAOYSA-N
MW287.06 g/mol
LogP2.38
Rot. Bonds1

About 2-iodo-4H-3,1-benzoxazine-4-carbaldehyde

2-iodo-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174360178) has the molecular formula C9H6INO2 and a molecular weight of 287.06 g/mol. Its IUPAC name is 2-iodo-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name2-iodo-4H-3,1-benzoxazine-4-carbaldehyde
PubChem CID174360178
Molecular FormulaC9H6INO2
Molecular Weight287.06 g/mol
Exact Mass286.94
IUPAC Name2-iodo-4H-3,1-benzoxazine-4-carbaldehyde
SMILESO=CC1OC(I)=Nc2ccccc21
InChIInChI=1S/C9H6INO2/c10-9-11-7-4-2-1-3-6(7)8(5-12)13-9/h1-5,8H
InChIKeyXIZTVNPGMYMKBK-UHFFFAOYSA-N
XLogP2.38
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.06
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4H-3,1-benzoxazine-4-carbaldehyde?
The IUPAC name of 2-iodo-4H-3,1-benzoxazine-4-carbaldehyde (CID 174360178) is 2-iodo-4H-3,1-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 2-iodo-4H-3,1-benzoxazine-4-carbaldehyde?
The canonical SMILES for 2-iodo-4H-3,1-benzoxazine-4-carbaldehyde is O=CC1OC(I)=Nc2ccccc21.
What is the InChIKey of 2-iodo-4H-3,1-benzoxazine-4-carbaldehyde?
The InChIKey is XIZTVNPGMYMKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6INO2/c10-9-11-7-4-2-1-3-6(7)8(5-12)13-9/h1-5,8H.
What are the key properties of 2-iodo-4H-3,1-benzoxazine-4-carbaldehyde?
2-iodo-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 287.06 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174360178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).