[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate

C14H11ClN2O6 — CID 2367815

IUPAC[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NCc1ccco1
InChIInChI=1S/C14H11ClN2O6/c15-9-3-4-11(12(6-9)17(20)21)14(19)23-8-13(18)16-7-10-2-1-5-22-10/h1-6H,7-8H2,(H,16,18)
InChIKeyVZPIGLDZVPXJDX-UHFFFAOYSA-N
MW338.70 g/mol
LogP2.31
Rot. Bonds6

About [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate

[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (PubChem CID 2367815) has the molecular formula C14H11ClN2O6 and a molecular weight of 338.70 g/mol. Its IUPAC name is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
PubChem CID2367815
Molecular FormulaC14H11ClN2O6
Molecular Weight338.70 g/mol
Exact Mass338.03
IUPAC Name[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NCc1ccco1
InChIInChI=1S/C14H11ClN2O6/c15-9-3-4-11(12(6-9)17(20)21)14(19)23-8-13(18)16-7-10-2-1-5-22-10/h1-6H,7-8H2,(H,16,18)
InChIKeyVZPIGLDZVPXJDX-UHFFFAOYSA-N
XLogP2.31
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.70
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate (CID 2367815) is [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)cc1[N+](=O)[O-])NCc1ccco1.
What is the InChIKey of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
The InChIKey is VZPIGLDZVPXJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O6/c15-9-3-4-11(12(6-9)17(20)21)14(19)23-8-13(18)16-7-10-2-1-5-22-10/h1-6H,7-8H2,(H,16,18).
What are the key properties of [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate?
[2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate has a molecular weight of 338.70 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylmethylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 2367815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).