2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid

C12H11BrINO3 — CID 54945887

IUPAC2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc(Br)ccc1I)C1CC1
InChIInChI=1S/C12H11BrINO3/c13-7-1-4-10(14)9(5-7)12(18)15(6-11(16)17)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,16,17)
InChIKeyONMQRUKUAOINME-UHFFFAOYSA-N
MW424.03 g/mol
LogP2.74
Rot. Bonds4

About 2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid

2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid (PubChem CID 54945887) has the molecular formula C12H11BrINO3 and a molecular weight of 424.03 g/mol. Its IUPAC name is 2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid
PubChem CID54945887
Molecular FormulaC12H11BrINO3
Molecular Weight424.03 g/mol
Exact Mass422.90
IUPAC Name2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc(Br)ccc1I)C1CC1
InChIInChI=1S/C12H11BrINO3/c13-7-1-4-10(14)9(5-7)12(18)15(6-11(16)17)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,16,17)
InChIKeyONMQRUKUAOINME-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.03
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-2-oxoethyl)-(5-bromo-2-iodobenzoyl)amino]acetic acid
CID 107433911
5-bromo-N-[2-(cyclopropylamino)-2-oxoethyl]-2-iodo-N-methylbenzamide
CID 47113782
5-bromo-N-(cyclopropylmethyl)-2-iodo-N-propan-2-ylbenzamide
CID 113224070
2-[cyclopropyl-[(2,4-dibromophenyl)carbamoyl]amino]acetic acid
CID 54983981
2-[cyclopropyl-(2,3-dihydroxybenzoyl)amino]acetic acid
CID 114343291
2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid
CID 60845900
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid
CID 60845609
3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid
CID 60845778
2-[(3-bromothiophene-2-carbonyl)-cyclopropylamino]acetic acid
CID 62034468
2-[(4-bromo-3-methylbenzoyl)-cyclopropylamino]acetic acid
CID 113396633
methyl 2-[(5-bromo-2-hydroxybenzoyl)-cyclopentylamino]acetate
CID 103769480

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid?
The IUPAC name of 2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid (CID 54945887) is 2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid is O=C(O)CN(C(=O)c1cc(Br)ccc1I)C1CC1.
What is the InChIKey of 2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid?
The InChIKey is ONMQRUKUAOINME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrINO3/c13-7-1-4-10(14)9(5-7)12(18)15(6-11(16)17)8-2-3-8/h1,4-5,8H,2-3,6H2,(H,16,17).
What are the key properties of 2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid?
2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid has a molecular weight of 424.03 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-iodobenzoyl)-cyclopropylamino]acetic acid is sourced from PubChem (CID 54945887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).