2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde

C9H6Cl2FNO2 — CID 174733379

IUPAC2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde
SMILESO=CC1Nc2ccc(F)cc2OC1(Cl)Cl
InChIInChI=1S/C9H6Cl2FNO2/c10-9(11)8(4-14)13-6-2-1-5(12)3-7(6)15-9/h1-4,8,13H
InChIKeyHNSISNOSVSLLTF-UHFFFAOYSA-N
MW250.06 g/mol
LogP2.33
Rot. Bonds1

About 2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde

2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde (PubChem CID 174733379) has the molecular formula C9H6Cl2FNO2 and a molecular weight of 250.06 g/mol. Its IUPAC name is 2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde.

Molecular Properties

Compound Name2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde
PubChem CID174733379
Molecular FormulaC9H6Cl2FNO2
Molecular Weight250.06 g/mol
Exact Mass248.98
IUPAC Name2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde
SMILESO=CC1Nc2ccc(F)cc2OC1(Cl)Cl
InChIInChI=1S/C9H6Cl2FNO2/c10-9(11)8(4-14)13-6-2-1-5(12)3-7(6)15-9/h1-4,8,13H
InChIKeyHNSISNOSVSLLTF-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.06
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde?
The IUPAC name of 2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde (CID 174733379) is 2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde.
What is the SMILES notation for 2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde?
The canonical SMILES for 2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde is O=CC1Nc2ccc(F)cc2OC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde?
The InChIKey is HNSISNOSVSLLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2FNO2/c10-9(11)8(4-14)13-6-2-1-5(12)3-7(6)15-9/h1-4,8,13H.
What are the key properties of 2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde?
2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde has a molecular weight of 250.06 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-7-fluoro-3,4-dihydro-1,4-benzoxazine-3-carbaldehyde is sourced from PubChem (CID 174733379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).