6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde

C13H16ClNO3 — CID 175581252

IUPAC6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
SMILESO=CC1COc2ccc(OCCCCCl)cc2N1
InChIInChI=1S/C13H16ClNO3/c14-5-1-2-6-17-11-3-4-13-12(7-11)15-10(8-16)9-18-13/h3-4,7-8,10,15H,1-2,5-6,9H2
InChIKeyHOZDYEJOXLFXIU-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.46
Rot. Bonds6

About 6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde

6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde (PubChem CID 175581252) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde.

Molecular Properties

Compound Name6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
PubChem CID175581252
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
SMILESO=CC1COc2ccc(OCCCCCl)cc2N1
InChIInChI=1S/C13H16ClNO3/c14-5-1-2-6-17-11-3-4-13-12(7-11)15-10(8-16)9-18-13/h3-4,7-8,10,15H,1-2,5-6,9H2
InChIKeyHOZDYEJOXLFXIU-UHFFFAOYSA-N
XLogP2.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The IUPAC name of 6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde (CID 175581252) is 6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde.
What is the SMILES notation for 6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The canonical SMILES for 6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde is O=CC1COc2ccc(OCCCCCl)cc2N1.
What is the InChIKey of 6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The InChIKey is HOZDYEJOXLFXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-5-1-2-6-17-11-3-4-13-12(7-11)15-10(8-16)9-18-13/h3-4,7-8,10,15H,1-2,5-6,9H2.
What are the key properties of 6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde has a molecular weight of 269.73 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobutoxy)-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde is sourced from PubChem (CID 175581252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).