methyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate

C16H14N2O5 — CID 6470376

IUPACmethyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O5/c1-21-15(19)10-2-4-11(5-3-10)17-16(20)18-12-6-7-13-14(8-12)23-9-22-13/h2-8H,9H2,1H3,(H2,17,18,20)
InChIKeyNKQJJKADPMKXFO-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.85
Rot. Bonds3

About methyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate

methyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate (PubChem CID 6470376) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is methyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate
PubChem CID6470376
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Namemethyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H14N2O5/c1-21-15(19)10-2-4-11(5-3-10)17-16(20)18-12-6-7-13-14(8-12)23-9-22-13/h2-8H,9H2,1H3,(H2,17,18,20)
InChIKeyNKQJJKADPMKXFO-UHFFFAOYSA-N
XLogP2.85
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate?
The IUPAC name of methyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate (CID 6470376) is methyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate?
The canonical SMILES for methyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate is COC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of methyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate?
The InChIKey is NKQJJKADPMKXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-21-15(19)10-2-4-11(5-3-10)17-16(20)18-12-6-7-13-14(8-12)23-9-22-13/h2-8H,9H2,1H3,(H2,17,18,20).
What are the key properties of methyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate?
methyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate has a molecular weight of 314.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzodioxol-5-ylcarbamoylamino)benzoate is sourced from PubChem (CID 6470376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).