(2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid

C13H13BrO2 — CID 82307300

IUPAC(2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid
SMILESO=C(O)/C=C1\CCC(c2ccc(Br)cc2)C1
InChIInChI=1S/C13H13BrO2/c14-12-5-3-10(4-6-12)11-2-1-9(7-11)8-13(15)16/h3-6,8,11H,1-2,7H2,(H,15,16)/b9-8+
InChIKeyQCNOMJPVZCNUFD-CMDGGOBGSA-N
MW281.15 g/mol
LogP3.73
Rot. Bonds2

About (2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid

(2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid (PubChem CID 82307300) has the molecular formula C13H13BrO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is (2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid
PubChem CID82307300
Molecular FormulaC13H13BrO2
Molecular Weight281.15 g/mol
Exact Mass280.01
IUPAC Name(2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid
SMILESO=C(O)/C=C1\CCC(c2ccc(Br)cc2)C1
InChIInChI=1S/C13H13BrO2/c14-12-5-3-10(4-6-12)11-2-1-9(7-11)8-13(15)16/h3-6,8,11H,1-2,7H2,(H,15,16)/b9-8+
InChIKeyQCNOMJPVZCNUFD-CMDGGOBGSA-N
XLogP3.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.73
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

(2E)-2-[3-(4-chlorophenyl)cyclopentylidene]acetic acid
CID 82291768
ethyl (2E)-2-[(3R)-3-(4-bromophenyl)cyclopentylidene]acetate
CID 59464091
(2E)-2-[3-[4-(dimethylamino)phenyl]cyclopentylidene]acetic acid
CID 82294747
(2E)-2-[(3S)-3-[4-(benzhydrylideneamino)phenyl]cyclopentylidene]acetic acid
CID 87539803
2-[3-(4-propan-2-yloxyphenyl)cyclohexylidene]acetic acid
CID 3365020
(2E)-2-[3-(2-chlorophenyl)cyclopentylidene]acetic acid
CID 82291764
2-[3-(4-phenylmethoxyphenyl)cyclohexylidene]acetic acid
CID 68685222
(E)-3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
CID 19097940
3-[4-(4-bromophenyl)cyclohexyl]prop-2-enoic acid
CID 56635800
2-(4-pyridin-2-ylcyclohexylidene)acetic acid
CID 82285129
[(3Z)-3-benzylidenecyclopentyl]benzene
CID 15808298
2-bromo-5-phenylcyclohexene-1-carbaldehyde
CID 102027984

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid?
The IUPAC name of (2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid (CID 82307300) is (2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid.
What is the SMILES notation for (2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid?
The canonical SMILES for (2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid is O=C(O)/C=C1\CCC(c2ccc(Br)cc2)C1.
What is the InChIKey of (2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid?
The InChIKey is QCNOMJPVZCNUFD-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H13BrO2/c14-12-5-3-10(4-6-12)11-2-1-9(7-11)8-13(15)16/h3-6,8,11H,1-2,7H2,(H,15,16)/b9-8+.
What are the key properties of (2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid?
(2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid has a molecular weight of 281.15 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-(4-bromophenyl)cyclopentylidene]acetic acid is sourced from PubChem (CID 82307300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).