(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid

C10H8BrClO2 — CID 83229880

IUPAC(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C/c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C10H8BrClO2/c1-6(10(13)14)4-7-2-3-9(12)8(11)5-7/h2-5H,1H3,(H,13,14)/b6-4-
InChIKeyBMKAEUMQRZAMPX-XQRVVYSFSA-N
MW275.53 g/mol
LogP3.59
Rot. Bonds2

About (Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid

(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid (PubChem CID 83229880) has the molecular formula C10H8BrClO2 and a molecular weight of 275.53 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid
PubChem CID83229880
Molecular FormulaC10H8BrClO2
Molecular Weight275.53 g/mol
Exact Mass273.94
IUPAC Name(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C/c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C10H8BrClO2/c1-6(10(13)14)4-7-2-3-9(12)8(11)5-7/h2-5H,1H3,(H,13,14)/b6-4-
InChIKeyBMKAEUMQRZAMPX-XQRVVYSFSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.53
LogP ≤ 53.59
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 (Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid (CID 83229880) is (Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid is C/C(=C/c1ccc(Cl)c(Br)c1)C(=O)O.
What is the InChIKey of (Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid?
The InChIKey is BMKAEUMQRZAMPX-XQRVVYSFSA-N. The full InChI is InChI=1S/C10H8BrClO2/c1-6(10(13)14)4-7-2-3-9(12)8(11)5-7/h2-5H,1H3,(H,13,14)/b6-4-.
What are the key properties of (Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid?
(Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid has a molecular weight of 275.53 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-chlorophenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 83229880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).