3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid

C9H13Cl2NO2 — CID 79172969

IUPAC3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid
SMILESO=C(O)CCN(CC(Cl)=CCl)C1CC1
InChIInChI=1S/C9H13Cl2NO2/c10-5-7(11)6-12(8-1-2-8)4-3-9(13)14/h5,8H,1-4,6H2,(H,13,14)
InChIKeyCRIAVJILLWOWES-UHFFFAOYSA-N
MW238.11 g/mol
LogP2.24
Rot. Bonds6

About 3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid

3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid (PubChem CID 79172969) has the molecular formula C9H13Cl2NO2 and a molecular weight of 238.11 g/mol. Its IUPAC name is 3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid
PubChem CID79172969
Molecular FormulaC9H13Cl2NO2
Molecular Weight238.11 g/mol
Exact Mass237.03
IUPAC Name3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid
SMILESO=C(O)CCN(CC(Cl)=CCl)C1CC1
InChIInChI=1S/C9H13Cl2NO2/c10-5-7(11)6-12(8-1-2-8)4-3-9(13)14/h5,8H,1-4,6H2,(H,13,14)
InChIKeyCRIAVJILLWOWES-UHFFFAOYSA-N
XLogP2.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid (CID 79172969) is 3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid is O=C(O)CCN(CC(Cl)=CCl)C1CC1.
What is the InChIKey of 3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid?
The InChIKey is CRIAVJILLWOWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2NO2/c10-5-7(11)6-12(8-1-2-8)4-3-9(13)14/h5,8H,1-4,6H2,(H,13,14).
What are the key properties of 3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid?
3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid has a molecular weight of 238.11 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(2,3-dichloroprop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 79172969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).