4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde

C15H12BrNO3 — CID 87781709

IUPAC4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde
SMILESCO/N=C1/CCc2cc(-c3oc(C=O)cc3Br)ccc21
InChIInChI=1S/C15H12BrNO3/c1-19-17-14-5-3-9-6-10(2-4-12(9)14)15-13(16)7-11(8-18)20-15/h2,4,6-8H,3,5H2,1H3/b17-14-
InChIKeyVEIYZEFKSPMXOZ-VKAVYKQESA-N
MW334.17 g/mol
LogP3.82
Rot. Bonds3

About 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde

4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde (PubChem CID 87781709) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde
PubChem CID87781709
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde
SMILESCO/N=C1/CCc2cc(-c3oc(C=O)cc3Br)ccc21
InChIInChI=1S/C15H12BrNO3/c1-19-17-14-5-3-9-6-10(2-4-12(9)14)15-13(16)7-11(8-18)20-15/h2,4,6-8H,3,5H2,1H3/b17-14-
InChIKeyVEIYZEFKSPMXOZ-VKAVYKQESA-N
XLogP3.82
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde?
The IUPAC name of 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde (CID 87781709) is 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde.
What is the SMILES notation for 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde?
The canonical SMILES for 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde is CO/N=C1/CCc2cc(-c3oc(C=O)cc3Br)ccc21.
What is the InChIKey of 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde?
The InChIKey is VEIYZEFKSPMXOZ-VKAVYKQESA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-19-17-14-5-3-9-6-10(2-4-12(9)14)15-13(16)7-11(8-18)20-15/h2,4,6-8H,3,5H2,1H3/b17-14-.
What are the key properties of 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde?
4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde has a molecular weight of 334.17 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-carbaldehyde is sourced from PubChem (CID 87781709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).