3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid

C12H11BrO2 — CID 174385388

IUPAC3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1CCc2cc(Br)ccc21
InChIInChI=1S/C12H11BrO2/c13-10-4-5-11-8(3-6-12(14)15)1-2-9(11)7-10/h3-8H,1-2H2,(H,14,15)
InChIKeyNZIZZDIGGSAHFW-UHFFFAOYSA-N
MW267.12 g/mol
LogP3.12
Rot. Bonds2

About 3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid

3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid (PubChem CID 174385388) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid
PubChem CID174385388
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1CCc2cc(Br)ccc21
InChIInChI=1S/C12H11BrO2/c13-10-4-5-11-8(3-6-12(14)15)1-2-9(11)7-10/h3-8H,1-2H2,(H,14,15)
InChIKeyNZIZZDIGGSAHFW-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.12
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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Related Compounds

5-bromo-N-methyl-2,3-dihydro-1H-indene-1-carboxamide
CID 166828796
(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)carbamic acid
CID 118139241
4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673094
6-bromo-2,3-dihydro-1H-indene-1-carbaldehyde
CID 134939038
2-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]oxyacetamide
CID 112672562
5-bromo-1-deuterio-2,3-dihydroinden-1-amine
CID 172734129
6-bromo-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 174249169
3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid
CID 54226323
(E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
CID 19097940
3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
CID 56635800
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-5-oxopyrrolidine-2-carboxamide
CID 136578972
[4-(5-bromo-2,3-dihydro-1H-inden-1-yl)piperazin-1-yl] hydrogen carbonate
CID 141293809

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid (CID 174385388) is 3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid is O=C(O)C=CC1CCc2cc(Br)ccc21.
What is the InChIKey of 3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid?
The InChIKey is NZIZZDIGGSAHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c13-10-4-5-11-8(3-6-12(14)15)1-2-9(11)7-10/h3-8H,1-2H2,(H,14,15).
What are the key properties of 3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid?
3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid has a molecular weight of 267.12 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2,3-dihydro-1H-inden-1-yl)prop-2-enoic acid is sourced from PubChem (CID 174385388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).