3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid

C15H15Cl2NO3 — CID 77110070

IUPAC3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(C=Cc1cc(Cl)ccc1Cl)NC1CCC(C(=O)O)C1
InChIInChI=1S/C15H15Cl2NO3/c16-11-3-5-13(17)9(7-11)2-6-14(19)18-12-4-1-10(8-12)15(20)21/h2-3,5-7,10,12H,1,4,8H2,(H,18,19)(H,20,21)
InChIKeyPKHSDZMWHPHXAT-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.38
Rot. Bonds4

About 3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid

3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid (PubChem CID 77110070) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.20 g/mol. Its IUPAC name is 3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
PubChem CID77110070
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.20 g/mol
Exact Mass327.04
IUPAC Name3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(C=Cc1cc(Cl)ccc1Cl)NC1CCC(C(=O)O)C1
InChIInChI=1S/C15H15Cl2NO3/c16-11-3-5-13(17)9(7-11)2-6-14(19)18-12-4-1-10(8-12)15(20)21/h2-3,5-7,10,12H,1,4,8H2,(H,18,19)(H,20,21)
InChIKeyPKHSDZMWHPHXAT-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid (CID 77110070) is 3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid is O=C(C=Cc1cc(Cl)ccc1Cl)NC1CCC(C(=O)O)C1.
What is the InChIKey of 3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is PKHSDZMWHPHXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c16-11-3-5-13(17)9(7-11)2-6-14(19)18-12-4-1-10(8-12)15(20)21/h2-3,5-7,10,12H,1,4,8H2,(H,18,19)(H,20,21).
What are the key properties of 3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid?
3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 328.20 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dichlorophenyl)prop-2-enoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 77110070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).