methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C13H12N2O5 — CID 168522289

IUPACmethyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)CC#N)OCCO2
InChIInChI=1S/C13H12N2O5/c1-18-13(17)8-6-10-11(20-5-4-19-10)7-9(8)15-12(16)2-3-14/h6-7H,2,4-5H2,1H3,(H,15,16)
InChIKeyVORLMAVKKKSUSL-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.10
Rot. Bonds3

About methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate

methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 168522289) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID168522289
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Namemethyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOC(=O)c1cc2c(cc1NC(=O)CC#N)OCCO2
InChIInChI=1S/C13H12N2O5/c1-18-13(17)8-6-10-11(20-5-4-19-10)7-9(8)15-12(16)2-3-14/h6-7H,2,4-5H2,1H3,(H,15,16)
InChIKeyVORLMAVKKKSUSL-UHFFFAOYSA-N
XLogP1.10
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 6-[[2-(dimethylamino)acetyl]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 54105245
methyl 4-bromo-2-[(2-cyanoacetyl)amino]-5-fluorobenzoate
CID 162719727
methyl 2-[(2-cyanoacetyl)amino]-5-iodo-4-methylbenzoate
CID 168520657
methyl 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methoxybenzoate
CID 168521900
ethyl N-[6-[(2-cyanoacetyl)amino]-1,3-benzodioxol-5-yl]carbamate
CID 168521958
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717
2-[(2-cyanoacetyl)amino]-5-methoxycarbonylbenzoic acid
CID 168523826
methyl 3-chloro-4-[(2-cyanoacetyl)amino]benzoate
CID 83311952
methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate
CID 168523190
methyl 6-(3,4,5-trimethoxyanilino)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 163322346
N-(cyanomethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 82475079
methyl 2-[(2-cyanoacetyl)amino]-5-propylthiophene-3-carboxylate
CID 4107402

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 168522289) is methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COC(=O)c1cc2c(cc1NC(=O)CC#N)OCCO2.
What is the InChIKey of methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is VORLMAVKKKSUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-18-13(17)8-6-10-11(20-5-4-19-10)7-9(8)15-12(16)2-3-14/h6-7H,2,4-5H2,1H3,(H,15,16).
What are the key properties of methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-cyanoacetyl)amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 168522289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).