methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate

C12H11IN2O3 — CID 168520657

IUPACmethyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate
SMILESCOC(=O)c1cc(I)c(C)cc1NC(=O)CC#N
InChIInChI=1S/C12H11IN2O3/c1-7-5-10(15-11(16)3-4-14)8(6-9(7)13)12(17)18-2/h5-6H,3H2,1-2H3,(H,15,16)
InChIKeyZINJYKLWSLRDRF-UHFFFAOYSA-N
MW358.14 g/mol
LogP2.24
Rot. Bonds3

About methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate

methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate (PubChem CID 168520657) has the molecular formula C12H11IN2O3 and a molecular weight of 358.14 g/mol. Its IUPAC name is methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate
PubChem CID168520657
Molecular FormulaC12H11IN2O3
Molecular Weight358.14 g/mol
Exact Mass357.98
IUPAC Namemethyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate
SMILESCOC(=O)c1cc(I)c(C)cc1NC(=O)CC#N
InChIInChI=1S/C12H11IN2O3/c1-7-5-10(15-11(16)3-4-14)8(6-9(7)13)12(17)18-2/h5-6H,3H2,1-2H3,(H,15,16)
InChIKeyZINJYKLWSLRDRF-UHFFFAOYSA-N
XLogP2.24
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
CID 162719727
methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 168522289
methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate
CID 168523190
methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate
CID 168521900
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
methyl 5-bromo-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168610244
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
methyl 5-[(2-cyanoacetyl)amino]-2-fluorobenzoate
CID 168520431
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
methyl 3-[(2-cyanoacetyl)amino]-5-methyl-2-phenylmethoxybenzoate
CID 168521398
methyl 2-ethoxy-5-iodo-4-methylbenzoate
CID 59224659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate?
The IUPAC name of methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate (CID 168520657) is methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate.
What is the SMILES notation for methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate?
The canonical SMILES for methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate is COC(=O)c1cc(I)c(C)cc1NC(=O)CC#N.
What is the InChIKey of methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate?
The InChIKey is ZINJYKLWSLRDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN2O3/c1-7-5-10(15-11(16)3-4-14)8(6-9(7)13)12(17)18-2/h5-6H,3H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate?
methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate has a molecular weight of 358.14 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate is sourced from PubChem (CID 168520657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).