1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid

C13H13ClO2 — CID 169478055

IUPAC1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(C=CCCl)c2)CC1
InChIInChI=1S/C13H13ClO2/c14-8-2-4-10-3-1-5-11(9-10)13(6-7-13)12(15)16/h1-5,9H,6-8H2,(H,15,16)
InChIKeyBQSUZYYHFLIFMF-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.05
Rot. Bonds4

About 1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid

1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 169478055) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is 1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID169478055
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc(C=CCCl)c2)CC1
InChIInChI=1S/C13H13ClO2/c14-8-2-4-10-3-1-5-11(9-10)13(6-7-13)12(15)16/h1-5,9H,6-8H2,(H,15,16)
InChIKeyBQSUZYYHFLIFMF-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid (CID 169478055) is 1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2cccc(C=CCCl)c2)CC1.
What is the InChIKey of 1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BQSUZYYHFLIFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c14-8-2-4-10-3-1-5-11(9-10)13(6-7-13)12(15)16/h1-5,9H,6-8H2,(H,15,16).
What are the key properties of 1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid?
1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 236.70 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloroprop-1-enyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 169478055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).