2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid

C12H12Cl2INO3 — CID 54898475

IUPAC2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C12H12Cl2INO3/c1-2-3-16(6-10(17)18)12(19)8-4-7(13)5-9(14)11(8)15/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyDCNMVYSERJRGFK-UHFFFAOYSA-N
MW416.04 g/mol
LogP3.53
Rot. Bonds5

About 2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid

2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid (PubChem CID 54898475) has the molecular formula C12H12Cl2INO3 and a molecular weight of 416.04 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid
PubChem CID54898475
Molecular FormulaC12H12Cl2INO3
Molecular Weight416.04 g/mol
Exact Mass414.92
IUPAC Name2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc(Cl)cc(Cl)c1I
InChIInChI=1S/C12H12Cl2INO3/c1-2-3-16(6-10(17)18)12(19)8-4-7(13)5-9(14)11(8)15/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyDCNMVYSERJRGFK-UHFFFAOYSA-N
XLogP3.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.04
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid?
The IUPAC name of 2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid (CID 54898475) is 2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1cc(Cl)cc(Cl)c1I.
What is the InChIKey of 2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid?
The InChIKey is DCNMVYSERJRGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2INO3/c1-2-3-16(6-10(17)18)12(19)8-4-7(13)5-9(14)11(8)15/h4-5H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid?
2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid has a molecular weight of 416.04 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-iodobenzoyl)-propylamino]acetic acid is sourced from PubChem (CID 54898475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).