methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate

C15H15N3O6 — CID 36585024

IUPACmethyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCC(=O)NCc2ccco2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O6/c1-23-15(20)12-7-10(4-5-13(12)18(21)22)16-9-14(19)17-8-11-3-2-6-24-11/h2-7,16H,8-9H2,1H3,(H,17,19)
InChIKeyGVUDSBJMQJFYPJ-UHFFFAOYSA-N
MW333.30 g/mol
LogP1.70
Rot. Bonds7

About methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate

methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate (PubChem CID 36585024) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate
PubChem CID36585024
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Namemethyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCC(=O)NCc2ccco2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O6/c1-23-15(20)12-7-10(4-5-13(12)18(21)22)16-9-14(19)17-8-11-3-2-6-24-11/h2-7,16H,8-9H2,1H3,(H,17,19)
InChIKeyGVUDSBJMQJFYPJ-UHFFFAOYSA-N
XLogP1.70
TPSA123.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate (CID 36585024) is methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate is COC(=O)c1cc(NCC(=O)NCc2ccco2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate?
The InChIKey is GVUDSBJMQJFYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-23-15(20)12-7-10(4-5-13(12)18(21)22)16-9-14(19)17-8-11-3-2-6-24-11/h2-7,16H,8-9H2,1H3,(H,17,19).
What are the key properties of methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate?
methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate has a molecular weight of 333.30 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-2-nitrobenzoate is sourced from PubChem (CID 36585024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).