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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 117709
CID 117709
CID 16244460
CID 16244460
CID 54595686
CID 54595686
CID 21508901
CID 21508901
CID 45074813
CID 45074813
CID 174288901
CID 174288901
CID 174733379
CID 174733379
CID 174919605
CID 174919605
CID 174919630
CID 174919630
CID 176901351
CID 176901351
CID 83818542
CID 83818542
CID 94975616
CID 94975616

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).