(2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate

C11H9I2NO3 — CID 175577854

IUPAC(2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)Nc1cc(I)ccc1I
InChIInChI=1S/C11H9I2NO3/c1-6(2)10(15)17-11(16)14-9-5-7(12)3-4-8(9)13/h3-5H,1H2,2H3,(H,14,16)
InChIKeyPBNCCHGKTIUAFJ-UHFFFAOYSA-N
MW457.01 g/mol
LogP3.55
Rot. Bonds2

About (2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate

(2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate (PubChem CID 175577854) has the molecular formula C11H9I2NO3 and a molecular weight of 457.01 g/mol. Its IUPAC name is (2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate
PubChem CID175577854
Molecular FormulaC11H9I2NO3
Molecular Weight457.01 g/mol
Exact Mass456.87
IUPAC Name(2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)Nc1cc(I)ccc1I
InChIInChI=1S/C11H9I2NO3/c1-6(2)10(15)17-11(16)14-9-5-7(12)3-4-8(9)13/h3-5H,1H2,2H3,(H,14,16)
InChIKeyPBNCCHGKTIUAFJ-UHFFFAOYSA-N
XLogP3.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.01
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl N-(5-bromo-2-iodophenyl)carbamate
CID 130159713
tert-butyl N-(2-iodo-5-methylphenyl)carbamate
CID 121003345
N-(5-iodo-2-methoxyphenyl)acetamide
CID 11737859
ethyl N-(5-chloro-2-iodophenyl)carbamate
CID 22490681
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
N-(5-bromo-2-iodophenyl)propanamide
CID 47076747
1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate
CID 170396522
(3,5-diiodo-2-methylphenyl) 2-methylprop-2-enoate
CID 170657693
tert-butyl N-(4-iodo-2-methylphenyl)carbamate
CID 23074904
N-(2,4-dimethylphenyl)acetamide;N-(4-iodo-2-methylphenyl)acetamide
CID 90975910
N-(2-chloro-4-iodophenyl)acetamide
CID 18434368
N-(5-bromo-2-iodophenyl)-2-methoxypropanamide
CID 47403053

Frequently Asked Questions

What is the IUPAC name of (2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate?
The IUPAC name of (2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate (CID 175577854) is (2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate.
What is the SMILES notation for (2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate?
The canonical SMILES for (2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(=O)Nc1cc(I)ccc1I.
What is the InChIKey of (2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate?
The InChIKey is PBNCCHGKTIUAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9I2NO3/c1-6(2)10(15)17-11(16)14-9-5-7(12)3-4-8(9)13/h3-5H,1H2,2H3,(H,14,16).
What are the key properties of (2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate?
(2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate has a molecular weight of 457.01 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diiodophenyl)carbamoyl 2-methylprop-2-enoate is sourced from PubChem (CID 175577854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).