[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C15H13BrN2O6 — CID 30473419

IUPAC[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCN(Cc1ccccc1Br)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H13BrN2O6/c1-17(8-10-4-2-3-5-11(10)16)13(19)9-23-15(20)12-6-7-14(24-12)18(21)22/h2-7H,8-9H2,1H3
InChIKeyOLQYMOLMMIDKST-UHFFFAOYSA-N
MW397.18 g/mol
LogP2.77
Rot. Bonds6

About [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 30473419) has the molecular formula C15H13BrN2O6 and a molecular weight of 397.18 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID30473419
Molecular FormulaC15H13BrN2O6
Molecular Weight397.18 g/mol
Exact Mass396.00
IUPAC Name[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCN(Cc1ccccc1Br)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H13BrN2O6/c1-17(8-10-4-2-3-5-11(10)16)13(19)9-23-15(20)12-6-7-14(24-12)18(21)22/h2-7H,8-9H2,1H3
InChIKeyOLQYMOLMMIDKST-UHFFFAOYSA-N
XLogP2.77
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 52.77
H-Bond Donors ≤ 50
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-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 30473419) is [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is CN(Cc1ccccc1Br)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is OLQYMOLMMIDKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O6/c1-17(8-10-4-2-3-5-11(10)16)13(19)9-23-15(20)12-6-7-14(24-12)18(21)22/h2-7H,8-9H2,1H3.
What are the key properties of [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 397.18 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 30473419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).