6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde

C34H32BrNO5 — CID 158929245

IUPAC6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde
SMILESN#Cc1ccc2c(c1)CCC(=O)C2.O=C1CCc2cc(Br)ccc2C1.O=Cc1ccc2c(c1)CCC1(C2)OCCO1
InChIInChI=1S/C13H14O3.C11H9NO.C10H9BrO/c14-9-10-1-2-12-8-13(15-5-6-16-13)4-3-11(12)7-10;12-7-8-1-2-10-6-11(13)4-3-9(10)5-8;11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-2,7,9H,3-6,8H2;1-2,5H,3-4,6H2;1,3,5H,2,4,6H2
InChIKeyJIVIPKKSNKQVTC-UHFFFAOYSA-N
MW614.54 g/mol
LogP5.85
Rot. Bonds1

About 6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde

6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde (PubChem CID 158929245) has the molecular formula C34H32BrNO5 and a molecular weight of 614.54 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde.

Molecular Properties

Compound Name6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde
PubChem CID158929245
Molecular FormulaC34H32BrNO5
Molecular Weight614.54 g/mol
Exact Mass613.15
IUPAC Name6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde
SMILESN#Cc1ccc2c(c1)CCC(=O)C2.O=C1CCc2cc(Br)ccc2C1.O=Cc1ccc2c(c1)CCC1(C2)OCCO1
InChIInChI=1S/C13H14O3.C11H9NO.C10H9BrO/c14-9-10-1-2-12-8-13(15-5-6-16-13)4-3-11(12)7-10;12-7-8-1-2-10-6-11(13)4-3-9(10)5-8;11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-2,7,9H,3-6,8H2;1-2,5H,3-4,6H2;1,3,5H,2,4,6H2
InChIKeyJIVIPKKSNKQVTC-UHFFFAOYSA-N
XLogP5.85
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.54
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde?
The IUPAC name of 6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde (CID 158929245) is 6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde.
What is the SMILES notation for 6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde?
The canonical SMILES for 6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde is N#Cc1ccc2c(c1)CCC(=O)C2.O=C1CCc2cc(Br)ccc2C1.O=Cc1ccc2c(c1)CCC1(C2)OCCO1.
What is the InChIKey of 6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde?
The InChIKey is JIVIPKKSNKQVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3.C11H9NO.C10H9BrO/c14-9-10-1-2-12-8-13(15-5-6-16-13)4-3-11(12)7-10;12-7-8-1-2-10-6-11(13)4-3-9(10)5-8;11-9-3-1-8-6-10(12)4-2-7(8)5-9/h1-2,7,9H,3-6,8H2;1-2,5H,3-4,6H2;1,3,5H,2,4,6H2.
What are the key properties of 6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde?
6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde has a molecular weight of 614.54 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-dihydro-1H-naphthalen-2-one;6-oxo-7,8-dihydro-5H-naphthalene-2-carbonitrile;spiro[1,3-dioxolane-2,6'-7,8-dihydro-5H-naphthalene]-2'-carbaldehyde is sourced from PubChem (CID 158929245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).