2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid

C13H14INO3 — CID 113263253

IUPAC2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid
SMILESCc1cccc(C(=O)NC(C(=O)O)C2CC2)c1I
InChIInChI=1S/C13H14INO3/c1-7-3-2-4-9(10(7)14)12(16)15-11(13(17)18)8-5-6-8/h2-4,8,11H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyRMBCGYLNMBXQNI-UHFFFAOYSA-N
MW359.16 g/mol
LogP2.19
Rot. Bonds4

About 2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid

2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid (PubChem CID 113263253) has the molecular formula C13H14INO3 and a molecular weight of 359.16 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid
PubChem CID113263253
Molecular FormulaC13H14INO3
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC Name2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid
SMILESCc1cccc(C(=O)NC(C(=O)O)C2CC2)c1I
InChIInChI=1S/C13H14INO3/c1-7-3-2-4-9(10(7)14)12(16)15-11(13(17)18)8-5-6-8/h2-4,8,11H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyRMBCGYLNMBXQNI-UHFFFAOYSA-N
XLogP2.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-3-methyl-N-[1-(oxan-4-yl)ethyl]benzamide
CID 103769325
2-iodo-3-methyl-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 113241559
2-cyclopropyl-2-[(3-iodobenzoyl)amino]acetic acid
CID 62696091
N-(2-amino-1-cyclopropyl-2-sulfanylideneethyl)-2-bromo-3-methylbenzamide
CID 114023827
2-iodo-3-methyl-N-(1-piperidin-3-ylethyl)benzamide
CID 103806068
(2S)-2-benzamido-2-cyclopropylacetic acid
CID 94553117
2-cyclopropyl-2-[[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]amino]acetic acid
CID 119213639
2-cyclopropyl-2-[(3-methyl-1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 119213678
2-cyclopropyl-2-[(4-methylbenzoyl)amino]acetic acid
CID 55108281
N-but-3-en-2-yl-2-iodo-3-methylbenzamide
CID 103750095
2-cyclopropyl-2-(quinoline-5-carbonylamino)acetic acid
CID 62696329
2-cyclopropyl-2-[(2,6-dichlorobenzoyl)amino]acetic acid
CID 62694940

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid (CID 113263253) is 2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid is Cc1cccc(C(=O)NC(C(=O)O)C2CC2)c1I.
What is the InChIKey of 2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid?
The InChIKey is RMBCGYLNMBXQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO3/c1-7-3-2-4-9(10(7)14)12(16)15-11(13(17)18)8-5-6-8/h2-4,8,11H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid?
2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid has a molecular weight of 359.16 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(2-iodo-3-methylbenzoyl)amino]acetic acid is sourced from PubChem (CID 113263253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).