(E)-3-(2-chlorophenyl)prop-2-enoic acid

C9H7ClO2 — CID 700642

IUPAC(E)-3-(2-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1Cl
InChIInChI=1S/C9H7ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+
InChIKeyKJRRTHHNKJBVBO-AATRIKPKSA-N
MW182.61 g/mol
LogP2.44
Rot. Bonds2

About (E)-3-(2-chlorophenyl)prop-2-enoic acid

(E)-3-(2-chlorophenyl)prop-2-enoic acid (PubChem CID 700642) has the molecular formula C9H7ClO2 and a molecular weight of 182.61 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)prop-2-enoic acid
PubChem CID700642
Molecular FormulaC9H7ClO2
Molecular Weight182.61 g/mol
Exact Mass182.01
IUPAC Name(E)-3-(2-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1Cl
InChIInChI=1S/C9H7ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+
InChIKeyKJRRTHHNKJBVBO-AATRIKPKSA-N
XLogP2.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.44
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

(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
(E)-1,3-bis(2-chlorophenyl)prop-2-en-1-one
CID 5388429
(E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid
CID 102056789
(E)-3-(3-chloro-2-nitrophenyl)prop-2-enoic acid
CID 22023214
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
3-[2-[2-(2-chlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987887
(Z)-3-(2-phenylphenyl)prop-2-enoic acid
CID 19261531
amino (E)-3-(2-chlorophenyl)prop-2-enoate
CID 10012953
(Z)-4-(2-chlorophenyl)-1,1,1-trifluorobut-3-en-2-one
CID 23274147
3-(2-chlorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 5175101

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chlorophenyl)prop-2-enoic acid (CID 700642) is (E)-3-(2-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chlorophenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)prop-2-enoic acid?
The InChIKey is KJRRTHHNKJBVBO-AATRIKPKSA-N. The full InChI is InChI=1S/C9H7ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+.
What are the key properties of (E)-3-(2-chlorophenyl)prop-2-enoic acid?
(E)-3-(2-chlorophenyl)prop-2-enoic acid has a molecular weight of 182.61 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 700642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).