3-(2-carboxyethenyl)-5-chlorobenzoic acid

C10H7ClO4 — CID 169460616

IUPAC3-(2-carboxyethenyl)-5-chlorobenzoic acid
SMILESO=C(O)C=Cc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C10H7ClO4/c11-8-4-6(1-2-9(12)13)3-7(5-8)10(14)15/h1-5H,(H,12,13)(H,14,15)
InChIKeyBBFNOVMVEFGFEF-UHFFFAOYSA-N
MW226.62 g/mol
LogP2.14
Rot. Bonds3

About 3-(2-carboxyethenyl)-5-chlorobenzoic acid

3-(2-carboxyethenyl)-5-chlorobenzoic acid (PubChem CID 169460616) has the molecular formula C10H7ClO4 and a molecular weight of 226.62 g/mol. Its IUPAC name is 3-(2-carboxyethenyl)-5-chlorobenzoic acid.

Molecular Properties

Compound Name3-(2-carboxyethenyl)-5-chlorobenzoic acid
PubChem CID169460616
Molecular FormulaC10H7ClO4
Molecular Weight226.62 g/mol
Exact Mass226.00
IUPAC Name3-(2-carboxyethenyl)-5-chlorobenzoic acid
SMILESO=C(O)C=Cc1cc(Cl)cc(C(=O)O)c1
InChIInChI=1S/C10H7ClO4/c11-8-4-6(1-2-9(12)13)3-7(5-8)10(14)15/h1-5H,(H,12,13)(H,14,15)
InChIKeyBBFNOVMVEFGFEF-UHFFFAOYSA-N
XLogP2.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
(E)-3-(3-chloro-5-iodophenyl)prop-2-enoic acid
CID 131238193
3-(3-bromo-5-chlorophenyl)prop-2-enoic acid
CID 53401688
3-amino-5-(2-carboxyethenyl)benzoic acid
CID 169460729
3-chloro-5-(4-hydroxybut-1-enyl)benzoic acid
CID 170476796
3-[(E)-2-carboxyethenyl]-5-(2,5-dichlorothiophen-3-yl)benzoic acid
CID 139761806
(E)-3-(3-chloro-5-nitrophenyl)prop-2-enoic acid
CID 21404179
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
(1E,4E)-1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
CID 67600792
1,5-bis(3,5-dichlorophenyl)penta-1,4-dien-3-one
CID 67600794
(E)-4-(3,5-dichlorophenyl)-2-oxobut-3-enoic acid
CID 103200139

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethenyl)-5-chlorobenzoic acid?
The IUPAC name of 3-(2-carboxyethenyl)-5-chlorobenzoic acid (CID 169460616) is 3-(2-carboxyethenyl)-5-chlorobenzoic acid.
What is the SMILES notation for 3-(2-carboxyethenyl)-5-chlorobenzoic acid?
The canonical SMILES for 3-(2-carboxyethenyl)-5-chlorobenzoic acid is O=C(O)C=Cc1cc(Cl)cc(C(=O)O)c1.
What is the InChIKey of 3-(2-carboxyethenyl)-5-chlorobenzoic acid?
The InChIKey is BBFNOVMVEFGFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO4/c11-8-4-6(1-2-9(12)13)3-7(5-8)10(14)15/h1-5H,(H,12,13)(H,14,15).
What are the key properties of 3-(2-carboxyethenyl)-5-chlorobenzoic acid?
3-(2-carboxyethenyl)-5-chlorobenzoic acid has a molecular weight of 226.62 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethenyl)-5-chlorobenzoic acid is sourced from PubChem (CID 169460616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).