methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate

C12H14N2O4 — CID 54545731

IUPACmethyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(N(N)C(C)=O)CO2
InChIInChI=1S/C12H14N2O4/c1-7(15)14(13)10-6-18-11-4-3-8(5-9(10)11)12(16)17-2/h3-5,10H,6,13H2,1-2H3
InChIKeyZGKFDMVSUOYGIJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.63
Rot. Bonds2

About methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate

methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate (PubChem CID 54545731) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate
PubChem CID54545731
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(N(N)C(C)=O)CO2
InChIInChI=1S/C12H14N2O4/c1-7(15)14(13)10-6-18-11-4-3-8(5-9(10)11)12(16)17-2/h3-5,10H,6,13H2,1-2H3
InChIKeyZGKFDMVSUOYGIJ-UHFFFAOYSA-N
XLogP0.63
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
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methyl (3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,3-dihydro-1-benzofuran-6-carboxylate
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CID 84633500
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CID 125471253
methyl (4S)-4-amino-3,4-dihydro-1H-isochromene-6-carboxylate
CID 131598738
methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138551116
methyl (5S)-5-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate?
The IUPAC name of methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate (CID 54545731) is methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)C(N(N)C(C)=O)CO2.
What is the InChIKey of methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate?
The InChIKey is ZGKFDMVSUOYGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7(15)14(13)10-6-18-11-4-3-8(5-9(10)11)12(16)17-2/h3-5,10H,6,13H2,1-2H3.
What are the key properties of methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate?
methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate is sourced from PubChem (CID 54545731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).