methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate

C11H8ClIN2O3 — CID 168523190

IUPACmethyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate
SMILESCOC(=O)c1ccc(NC(=O)CC#N)c(I)c1Cl
InChIInChI=1S/C11H8ClIN2O3/c1-18-11(17)6-2-3-7(10(13)9(6)12)15-8(16)4-5-14/h2-3H,4H2,1H3,(H,15,16)
InChIKeyKVBKHEXELRAHTI-UHFFFAOYSA-N
MW378.55 g/mol
LogP2.58
Rot. Bonds3

About methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate

methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate (PubChem CID 168523190) has the molecular formula C11H8ClIN2O3 and a molecular weight of 378.55 g/mol. Its IUPAC name is methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate
PubChem CID168523190
Molecular FormulaC11H8ClIN2O3
Molecular Weight378.55 g/mol
Exact Mass377.93
IUPAC Namemethyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate
SMILESCOC(=O)c1ccc(NC(=O)CC#N)c(I)c1Cl
InChIInChI=1S/C11H8ClIN2O3/c1-18-11(17)6-2-3-7(10(13)9(6)12)15-8(16)4-5-14/h2-3H,4H2,1H3,(H,15,16)
InChIKeyKVBKHEXELRAHTI-UHFFFAOYSA-N
XLogP2.58
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 52.58
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 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
2-cyano-N-(2,3-dichloro-4-fluorophenyl)acetamide
CID 168520371
methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate
CID 168520657
methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate
CID 168639740
methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate
CID 168520573
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826
methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate
CID 168521900
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
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate?
The IUPAC name of methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate (CID 168523190) is methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate.
What is the SMILES notation for methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate?
The canonical SMILES for methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate is COC(=O)c1ccc(NC(=O)CC#N)c(I)c1Cl.
What is the InChIKey of methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate?
The InChIKey is KVBKHEXELRAHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClIN2O3/c1-18-11(17)6-2-3-7(10(13)9(6)12)15-8(16)4-5-14/h2-3H,4H2,1H3,(H,15,16).
What are the key properties of methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate?
methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate has a molecular weight of 378.55 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate is sourced from PubChem (CID 168523190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).