3-(3-chloro-2-formylphenyl)prop-2-enoic acid

C10H7ClO3 — CID 169460426

IUPAC3-(3-chloro-2-formylphenyl)prop-2-enoic acid
SMILESO=Cc1c(Cl)cccc1C=CC(=O)O
InChIInChI=1S/C10H7ClO3/c11-9-3-1-2-7(8(9)6-12)4-5-10(13)14/h1-6H,(H,13,14)
InChIKeyLCNTUXGZBRTTFD-UHFFFAOYSA-N
MW210.62 g/mol
LogP2.25
Rot. Bonds3

About 3-(3-chloro-2-formylphenyl)prop-2-enoic acid

3-(3-chloro-2-formylphenyl)prop-2-enoic acid (PubChem CID 169460426) has the molecular formula C10H7ClO3 and a molecular weight of 210.62 g/mol. Its IUPAC name is 3-(3-chloro-2-formylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-chloro-2-formylphenyl)prop-2-enoic acid
PubChem CID169460426
Molecular FormulaC10H7ClO3
Molecular Weight210.62 g/mol
Exact Mass210.01
IUPAC Name3-(3-chloro-2-formylphenyl)prop-2-enoic acid
SMILESO=Cc1c(Cl)cccc1C=CC(=O)O
InChIInChI=1S/C10H7ClO3/c11-9-3-1-2-7(8(9)6-12)4-5-10(13)14/h1-6H,(H,13,14)
InChIKeyLCNTUXGZBRTTFD-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
4-(3-chloro-2-formylphenyl)but-3-enoic acid
CID 170483467
(E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid
CID 102056789
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
2-(2-carboxyethenyl)-3-chlorobenzoic acid
CID 169460610
(E)-3-(3-chloro-2-nitrophenyl)prop-2-enoic acid
CID 22023214
3-(2-bromo-3-formylphenyl)prop-2-enoic acid
CID 169461159
3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
CID 53401627
4-(2-chloro-6-formylphenyl)but-3-enoic acid
CID 170483449
(Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134631140
(E)-3-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-chlorophenyl]prop-2-enoic acid
CID 115560761

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-formylphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-chloro-2-formylphenyl)prop-2-enoic acid (CID 169460426) is 3-(3-chloro-2-formylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-chloro-2-formylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-chloro-2-formylphenyl)prop-2-enoic acid is O=Cc1c(Cl)cccc1C=CC(=O)O.
What is the InChIKey of 3-(3-chloro-2-formylphenyl)prop-2-enoic acid?
The InChIKey is LCNTUXGZBRTTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO3/c11-9-3-1-2-7(8(9)6-12)4-5-10(13)14/h1-6H,(H,13,14).
What are the key properties of 3-(3-chloro-2-formylphenyl)prop-2-enoic acid?
3-(3-chloro-2-formylphenyl)prop-2-enoic acid has a molecular weight of 210.62 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-formylphenyl)prop-2-enoic acid is sourced from PubChem (CID 169460426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).