(4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C16H15BrN2O5 — CID 70550064

IUPAC(4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(Br)CC12
InChIInChI=1S/C16H15BrN2O5/c1-2-11-13-7-12(17)14(18(13)15(11)20)16(21)24-8-9-3-5-10(6-4-9)19(22)23/h3-6,11,13H,2,7-8H2,1H3
InChIKeyDGLWFZHWEFMRKE-UHFFFAOYSA-N
MW395.21 g/mol
LogP2.89
Rot. Bonds5

About (4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70550064) has the molecular formula C16H15BrN2O5 and a molecular weight of 395.21 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70550064
Molecular FormulaC16H15BrN2O5
Molecular Weight395.21 g/mol
Exact Mass394.02
IUPAC Name(4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(Br)CC12
InChIInChI=1S/C16H15BrN2O5/c1-2-11-13-7-12(17)14(18(13)15(11)20)16(21)24-8-9-3-5-10(6-4-9)19(22)23/h3-6,11,13H,2,7-8H2,1H3
InChIKeyDGLWFZHWEFMRKE-UHFFFAOYSA-N
XLogP2.89
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4-nitrophenyl)methyl (5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57088710
(4-nitrophenyl)methyl (6R)-6-(2-acetyloxyethyl)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70525411
methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70549656
(2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70549680
(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 6452672
(4-nitrophenyl)methyl (5R,6R)-3-(2-ethoxy-2-oxoethyl)sulfanyl-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 138675194
bis[(4-nitrophenyl)methyl] (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 22789276
(4-nitrophenyl)methyl 3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20545064
(4-nitrophenyl)methyl 6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70431130
(4-nitrophenyl)methyl (6R,7S)-7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 15574661
(4-nitrophenyl)methyl (6R)-7-amino-3-fluoro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70559261
(4-nitrophenyl)methyl 3-[3-(methylamino)-3-oxoprop-1-enyl]sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 173429165

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70550064) is (4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=C(Br)CC12.
What is the InChIKey of (4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is DGLWFZHWEFMRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5/c1-2-11-13-7-12(17)14(18(13)15(11)20)16(21)24-8-9-3-5-10(6-4-9)19(22)23/h3-6,11,13H,2,7-8H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 395.21 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70550064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).