[2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate

C15H11BrN2O7 — CID 3103390

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)o1)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11BrN2O7/c16-13-5-4-12(25-13)15(21)17-7-14(20)24-8-11(19)9-2-1-3-10(6-9)18(22)23/h1-6H,7-8H2,(H,17,21)
InChIKeySYUJIODPZBIRKQ-UHFFFAOYSA-N
MW411.16 g/mol
LogP2.11
Rot. Bonds7

About [2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate

[2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate (PubChem CID 3103390) has the molecular formula C15H11BrN2O7 and a molecular weight of 411.16 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
PubChem CID3103390
Molecular FormulaC15H11BrN2O7
Molecular Weight411.16 g/mol
Exact Mass409.97
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate
SMILESO=C(CNC(=O)c1ccc(Br)o1)OCC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11BrN2O7/c16-13-5-4-12(25-13)15(21)17-7-14(20)24-8-11(19)9-2-1-3-10(6-9)18(22)23/h1-6H,7-8H2,(H,17,21)
InChIKeySYUJIODPZBIRKQ-UHFFFAOYSA-N
XLogP2.11
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 52.11
H-Bond Donors ≤ 51
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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Related Compounds

N-benzyl-5-nitrofuran-2-carboxamide
CID 2796393
N-[(Z)-3-(2-hydroxyethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 1900081
N-cyclohexyl-5-(3-nitrophenyl)furan-2-carboxamide
CID 2985947
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794840
2-[2-[(Furan-2-carbonyl)-amino]-3-(3-nitro-phenyl)-acryloylamino]-propionic acid
CID 5761886
Methyl 4-[(5-nitrofuran-2-carbonyl)amino]benzoate
CID 871930
[(Furan-2-carbonyl)-amino]-acetic acid 2-(4-nitro-phenyl)-2-oxo-ethyl ester
CID 2185288
5-nitro-N-(2-phenylethyl)furan-2-carboxamide
CID 676060
N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide
CID 773665
N-(4-bromophenyl)-N-[(3-nitrophenyl)methyl]furan-2-carboxamide
CID 1117417
Propyl 4-[(5-bromo-2-furoyl)amino]benzoate
CID 1787417
Methyl {4-[(5-bromo-2-furoyl)amino]phenyl}acetate
CID 2233483

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate (CID 3103390) is [2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate is O=C(CNC(=O)c1ccc(Br)o1)OCC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate?
The InChIKey is SYUJIODPZBIRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O7/c16-13-5-4-12(25-13)15(21)17-7-14(20)24-8-11(19)9-2-1-3-10(6-9)18(22)23/h1-6H,7-8H2,(H,17,21).
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate?
[2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate has a molecular weight of 411.16 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate is sourced from PubChem (CID 3103390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).