(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid

C10H9ClO2 — CID 21495548

IUPAC(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(Cl)c(/C=C/C(=O)O)c1
InChIInChI=1S/C10H9ClO2/c1-7-2-4-9(11)8(6-7)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKeyYMNCTGPDZMJYPR-HWKANZROSA-N
MW196.63 g/mol
LogP2.75
Rot. Bonds2

About (E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid

(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid (PubChem CID 21495548) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
PubChem CID21495548
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Name(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(Cl)c(/C=C/C(=O)O)c1
InChIInChI=1S/C10H9ClO2/c1-7-2-4-9(11)8(6-7)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKeyYMNCTGPDZMJYPR-HWKANZROSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.75
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

(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid
CID 73178070
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
(E)-3-[2-(3-chloro-2-oxopropyl)-5-methylphenyl]prop-2-enoic acid
CID 134617122
(E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
CID 118806469
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
3-(2-ethoxy-5-methylphenyl)prop-2-enoic acid
CID 77011473
(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 43364461
(E)-3-[5-methyl-2-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 55201300
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 171000618
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid (CID 21495548) is (E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid is Cc1ccc(Cl)c(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid?
The InChIKey is YMNCTGPDZMJYPR-HWKANZROSA-N. The full InChI is InChI=1S/C10H9ClO2/c1-7-2-4-9(11)8(6-7)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+.
What are the key properties of (E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid?
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid has a molecular weight of 196.63 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 21495548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).