(11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde

C15H10Br2O2 — CID 125471015

IUPAC(11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
SMILESO=C[C@H]1c2cc(Br)ccc2COc2ccc(Br)cc21
InChIInChI=1S/C15H10Br2O2/c16-10-2-1-9-8-19-15-4-3-11(17)6-13(15)14(7-18)12(9)5-10/h1-7,14H,8H2/t14-/m0/s1
InChIKeyATIHBIHJMUSKEQ-AWEZNQCLSA-N
MW382.05 g/mol
LogP4.43
Rot. Bonds1

About (11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde

(11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde (PubChem CID 125471015) has the molecular formula C15H10Br2O2 and a molecular weight of 382.05 g/mol. Its IUPAC name is (11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde.

Molecular Properties

Compound Name(11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
PubChem CID125471015
Molecular FormulaC15H10Br2O2
Molecular Weight382.05 g/mol
Exact Mass379.90
IUPAC Name(11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
SMILESO=C[C@H]1c2cc(Br)ccc2COc2ccc(Br)cc21
InChIInChI=1S/C15H10Br2O2/c16-10-2-1-9-8-19-15-4-3-11(17)6-13(15)14(7-18)12(9)5-10/h1-7,14H,8H2/t14-/m0/s1
InChIKeyATIHBIHJMUSKEQ-AWEZNQCLSA-N
XLogP4.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde with MolForge

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Related Compounds

2-tert-butyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
CID 10356324
(11S)-2-ethyl-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
CID 129362706
1-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)piperidin-4-one
CID 67763789
methyl 11-(2-aminoethylsulfanyl)-9-bromo-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10070001
3-bromo-9H-xanthene-9-carbaldehyde
CID 174494099
6-bromo-2,3-dihydro-1H-indene-1-carbaldehyde
CID 134939038
6-bromo-2,3-dihydro-1-benzofuran-2-carbaldehyde
CID 89293761
(11R)-2-bromo-N-[2,6-di(propan-2-yl)phenyl]-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxamide
CID 10648325
6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde
CID 117046659
8-(2-bromo-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 86753734
1-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propan-2-ol
CID 117201898
3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117201944

Frequently Asked Questions

What is the IUPAC name of (11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde?
The IUPAC name of (11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde (CID 125471015) is (11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde.
What is the SMILES notation for (11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde?
The canonical SMILES for (11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde is O=C[C@H]1c2cc(Br)ccc2COc2ccc(Br)cc21.
What is the InChIKey of (11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde?
The InChIKey is ATIHBIHJMUSKEQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H10Br2O2/c16-10-2-1-9-8-19-15-4-3-11(17)6-13(15)14(7-18)12(9)5-10/h1-7,14H,8H2/t14-/m0/s1.
What are the key properties of (11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde?
(11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde has a molecular weight of 382.05 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde is sourced from PubChem (CID 125471015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).