chloro benzoate;prop-2-enoic acid

C10H9ClO4 — CID 174644875

IUPACchloro benzoate;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(OCl)c1ccccc1
InChIInChI=1S/C7H5ClO2.C3H4O2/c8-10-7(9)6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;2H,1H2,(H,4,5)
InChIKeyNMCQWQKZBAVBGP-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.25
Rot. Bonds2

About chloro benzoate;prop-2-enoic acid

chloro benzoate;prop-2-enoic acid (PubChem CID 174644875) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is chloro benzoate;prop-2-enoic acid.

Molecular Properties

Compound Namechloro benzoate;prop-2-enoic acid
PubChem CID174644875
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Namechloro benzoate;prop-2-enoic acid
SMILESC=CC(=O)O.O=C(OCl)c1ccccc1
InChIInChI=1S/C7H5ClO2.C3H4O2/c8-10-7(9)6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;2H,1H2,(H,4,5)
InChIKeyNMCQWQKZBAVBGP-UHFFFAOYSA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 69279397
CID 69279397
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Frequently Asked Questions

What is the IUPAC name of chloro benzoate;prop-2-enoic acid?
The IUPAC name of chloro benzoate;prop-2-enoic acid (CID 174644875) is chloro benzoate;prop-2-enoic acid.
What is the SMILES notation for chloro benzoate;prop-2-enoic acid?
The canonical SMILES for chloro benzoate;prop-2-enoic acid is C=CC(=O)O.O=C(OCl)c1ccccc1.
What is the InChIKey of chloro benzoate;prop-2-enoic acid?
The InChIKey is NMCQWQKZBAVBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO2.C3H4O2/c8-10-7(9)6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;2H,1H2,(H,4,5).
What are the key properties of chloro benzoate;prop-2-enoic acid?
chloro benzoate;prop-2-enoic acid has a molecular weight of 228.63 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro benzoate;prop-2-enoic acid is sourced from PubChem (CID 174644875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).