9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde

C11H9IO2 — CID 54089702

IUPAC9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde
SMILESO=CC1=Cc2cccc(I)c2OCC1
InChIInChI=1S/C11H9IO2/c12-10-3-1-2-9-6-8(7-13)4-5-14-11(9)10/h1-3,6-7H,4-5H2
InChIKeyNYZDBLBYPIWAIV-UHFFFAOYSA-N
MW300.09 g/mol
LogP2.66
Rot. Bonds1

About 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde

9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde (PubChem CID 54089702) has the molecular formula C11H9IO2 and a molecular weight of 300.09 g/mol. Its IUPAC name is 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde.

Molecular Properties

Compound Name9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde
PubChem CID54089702
Molecular FormulaC11H9IO2
Molecular Weight300.09 g/mol
Exact Mass299.96
IUPAC Name9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde
SMILESO=CC1=Cc2cccc(I)c2OCC1
InChIInChI=1S/C11H9IO2/c12-10-3-1-2-9-6-8(7-13)4-5-14-11(9)10/h1-3,6-7H,4-5H2
InChIKeyNYZDBLBYPIWAIV-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1-benzoxepine-4-carbaldehyde
CID 18185267
8-methyl-2H-chromene-3-carbaldehyde
CID 101185474
3,4-dihydronaphthalene-2-carbaldehyde;hydron
CID 174414426
7H-benzo[7]annulene-6,8-dicarbaldehyde
CID 14195628
2,3-dihydro-1-benzofuran-7-yl-(2-iodophenyl)methanol
CID 115838946
N-(diaminomethylidene)-9-hydroxy-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18319640
methyl 9-(methoxyiminomethyl)-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 73437182
ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319514
(11E,14E)-tricyclo[8.5.1.03,8]hexadeca-1,3,5,7,9,11,14-heptaene-12,14-dicarbaldehyde
CID 5388190
(3S)-8-iodo-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 130729134
8-ethenyl-2,3-dihydrochromen-4-one
CID 55297621
3-(4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulene-6-carbaldehyde
CID 10199137

Frequently Asked Questions

What is the IUPAC name of 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde?
The IUPAC name of 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde (CID 54089702) is 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde.
What is the SMILES notation for 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde?
The canonical SMILES for 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde is O=CC1=Cc2cccc(I)c2OCC1.
What is the InChIKey of 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde?
The InChIKey is NYZDBLBYPIWAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IO2/c12-10-3-1-2-9-6-8(7-13)4-5-14-11(9)10/h1-3,6-7H,4-5H2.
What are the key properties of 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde?
9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde has a molecular weight of 300.09 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-2,3-dihydro-1-benzoxepine-4-carbaldehyde is sourced from PubChem (CID 54089702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).