3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid

C13H11BrO2 — CID 68980933

IUPAC3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1=C(Br)c2ccccc2CC1
InChIInChI=1S/C13H11BrO2/c14-13-10(7-8-12(15)16)6-5-9-3-1-2-4-11(9)13/h1-4,7-8H,5-6H2,(H,15,16)
InChIKeyCZWWGVGIIVOWJZ-UHFFFAOYSA-N
MW279.13 g/mol
LogP3.38
Rot. Bonds2

About 3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid

3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid (PubChem CID 68980933) has the molecular formula C13H11BrO2 and a molecular weight of 279.13 g/mol. Its IUPAC name is 3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid
PubChem CID68980933
Molecular FormulaC13H11BrO2
Molecular Weight279.13 g/mol
Exact Mass277.99
IUPAC Name3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1=C(Br)c2ccccc2CC1
InChIInChI=1S/C13H11BrO2/c14-13-10(7-8-12(15)16)6-5-9-3-1-2-4-11(9)13/h1-4,7-8H,5-6H2,(H,15,16)
InChIKeyCZWWGVGIIVOWJZ-UHFFFAOYSA-N
XLogP3.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid (CID 68980933) is 3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid is O=C(O)C=CC1=C(Br)c2ccccc2CC1.
What is the InChIKey of 3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid?
The InChIKey is CZWWGVGIIVOWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2/c14-13-10(7-8-12(15)16)6-5-9-3-1-2-4-11(9)13/h1-4,7-8H,5-6H2,(H,15,16).
What are the key properties of 3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid?
3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid has a molecular weight of 279.13 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-3,4-dihydronaphthalen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 68980933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).