(E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid

C10H8BrIO2 — CID 171033491

IUPAC(E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(I)cc1Br
InChIInChI=1S/C10H8BrIO2/c1-6-4-7(2-3-10(13)14)9(12)5-8(6)11/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyNSJWTEVTLREPPU-NSCUHMNNSA-N
MW366.98 g/mol
LogP3.46
Rot. Bonds2

About (E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid

(E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid (PubChem CID 171033491) has the molecular formula C10H8BrIO2 and a molecular weight of 366.98 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid
PubChem CID171033491
Molecular FormulaC10H8BrIO2
Molecular Weight366.98 g/mol
Exact Mass365.88
IUPAC Name(E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(I)cc1Br
InChIInChI=1S/C10H8BrIO2/c1-6-4-7(2-3-10(13)14)9(12)5-8(6)11/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyNSJWTEVTLREPPU-NSCUHMNNSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.98
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromo-5-fluoro-4-iodophenyl)prop-2-enoic acid
CID 131331833
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
3-(4-bromo-3-methylphenyl)prop-2-enoic acid
CID 69114236
3-(5-bromo-3-iodo-2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 53401820
1-(5-bromo-2-iodo-4-methylphenyl)ethanone
CID 131429614
(E)-3-(3-bromo-4-iodophenyl)prop-2-enoic acid
CID 131238070
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
CID 86715127
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid (CID 171033491) is (E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)c(I)cc1Br.
What is the InChIKey of (E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid?
The InChIKey is NSJWTEVTLREPPU-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8BrIO2/c1-6-4-7(2-3-10(13)14)9(12)5-8(6)11/h2-5H,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid?
(E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid has a molecular weight of 366.98 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-iodo-5-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 171033491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).