methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate

C11H9ClN2O3 — CID 168520573

IUPACmethyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate
SMILESCOC(=O)c1c(Cl)cccc1NC(=O)CC#N
InChIInChI=1S/C11H9ClN2O3/c1-17-11(16)10-7(12)3-2-4-8(10)14-9(15)5-6-13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyHPOVXMFAYQCHFO-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.98
Rot. Bonds3

About methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate

methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate (PubChem CID 168520573) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate
PubChem CID168520573
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Namemethyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate
SMILESCOC(=O)c1c(Cl)cccc1NC(=O)CC#N
InChIInChI=1S/C11H9ClN2O3/c1-17-11(16)10-7(12)3-2-4-8(10)14-9(15)5-6-13/h2-4H,5H2,1H3,(H,14,15)
InChIKeyHPOVXMFAYQCHFO-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

methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
methyl 2-chloro-6-(cyclopropanecarbonylamino)benzoate
CID 141100148
methyl 2-chloro-6-hydrazinylbenzoate
CID 67291363
methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate
CID 168523190
N-[3-chloro-2-(3-methylthiophen-2-yl)phenyl]-2-cyanoacetamide
CID 123446944
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
N-[3-chloro-2-(4-methylpiperidin-1-yl)phenyl]-2-cyanoacetamide
CID 168520953
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
2-cyano-N-(2-methylsulfanylphenyl)acetamide
CID 82672014
methyl 2-[(2-cyanoacetyl)amino]-3-fluorobenzoate
CID 83294015
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826
3-chloro-N-[2-[(2-cyanoacetyl)amino]phenyl]benzamide
CID 108922875

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate (CID 168520573) is methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate is COC(=O)c1c(Cl)cccc1NC(=O)CC#N.
What is the InChIKey of methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is HPOVXMFAYQCHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-17-11(16)10-7(12)3-2-4-8(10)14-9(15)5-6-13/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of methyl 2-chloro-6-[(2-cyanoacetyl)amino]benzoate?
methyl 2-chloro-6-[(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 2-chloro-6-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 168520573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).