6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

C11H12O3 — CID 82402915

IUPAC6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
SMILESCc1c(C=O)ccc2c1OCCCO2
InChIInChI=1S/C11H12O3/c1-8-9(7-12)3-4-10-11(8)14-6-2-5-13-10/h3-4,7H,2,5-6H2,1H3
InChIKeyZMASRCNWOFBDAC-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.97
Rot. Bonds1

About 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde

6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde (PubChem CID 82402915) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde.

Molecular Properties

Compound Name6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
PubChem CID82402915
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
SMILESCc1c(C=O)ccc2c1OCCCO2
InChIInChI=1S/C11H12O3/c1-8-9(7-12)3-4-10-11(8)14-6-2-5-13-10/h3-4,7H,2,5-6H2,1H3
InChIKeyZMASRCNWOFBDAC-UHFFFAOYSA-N
XLogP1.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-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

5-methyl-3,4-dihydro-2H-chromene-6-carbaldehyde
CID 139659158
8-amino-3,4,5,6-tetrahydro-2H-1,7-benzodioxonine-9-carbaldehyde
CID 166812127
5-methyl-6-[(E)-2-nitroethenyl]-2,3-dihydro-1,4-benzodioxine
CID 135381962
8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 84712846
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
2-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-2-amine
CID 117316786
9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117344751
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 84699356
O-[(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117298628
4-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoic acid
CID 117379156
3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanal
CID 117314304

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The IUPAC name of 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde (CID 82402915) is 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde.
What is the SMILES notation for 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The canonical SMILES for 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde is Cc1c(C=O)ccc2c1OCCCO2.
What is the InChIKey of 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The InChIKey is ZMASRCNWOFBDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-8-9(7-12)3-4-10-11(8)14-6-2-5-13-10/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde?
6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde has a molecular weight of 192.21 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde is sourced from PubChem (CID 82402915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).