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

C11H9ClN2O3 — CID 83311952

IUPACmethyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC#N)c(Cl)c1
InChIInChI=1S/C11H9ClN2O3/c1-17-11(16)7-2-3-9(8(12)6-7)14-10(15)4-5-13/h2-3,6H,4H2,1H3,(H,14,15)
InChIKeyNZOCIRCALNGCHL-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.98
Rot. Bonds3

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

methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 83311952) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
PubChem CID83311952
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Namemethyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC#N)c(Cl)c1
InChIInChI=1S/C11H9ClN2O3/c1-17-11(16)7-2-3-9(8(12)6-7)14-10(15)4-5-13/h2-3,6H,4H2,1H3,(H,14,15)
InChIKeyNZOCIRCALNGCHL-UHFFFAOYSA-N
XLogP1.98
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
2-[2-(2-chloro-4-methoxycarbonylanilino)-2-oxoethoxy]acetic acid
CID 67165862
N-(4-bromo-2-chlorophenyl)-2-cyanoacetamide
CID 43347407
methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate
CID 168520573
methyl 3-chloro-4-[(2,2-dichloroacetyl)amino]benzoate
CID 152656748
methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate
CID 168523190
ethyl 4-[(2-cyanoacetyl)amino]-3-methylbenzoate
CID 83303062
methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956377
methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104381
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
methyl 3-chloro-4-[2-oxo-2-(2,4,5-trichloroanilino)ethoxy]benzoate
CID 55320888

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate (CID 83311952) is methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate is COC(=O)c1ccc(NC(=O)CC#N)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is NZOCIRCALNGCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-17-11(16)7-2-3-9(8(12)6-7)14-10(15)4-5-13/h2-3,6H,4H2,1H3,(H,14,15).
What are the key properties of methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate?
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 252.66 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 83311952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).