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

C16H15IN2O5 — CID 70549680

IUPAC(2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCC1C(=O)N2C(C(=O)OCc3ccccc3[N+](=O)[O-])=C(I)CC12
InChIInChI=1S/C16H15IN2O5/c1-2-10-13-7-11(17)14(18(13)15(10)20)16(21)24-8-9-5-3-4-6-12(9)19(22)23/h3-6,10,13H,2,7-8H2,1H3
InChIKeyIRQHNMYUVSTVQV-UHFFFAOYSA-N
MW442.21 g/mol
LogP2.93
Rot. Bonds5

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

(2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 70549680) has the molecular formula C16H15IN2O5 and a molecular weight of 442.21 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID70549680
Molecular FormulaC16H15IN2O5
Molecular Weight442.21 g/mol
Exact Mass442.00
IUPAC Name(2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCC1C(=O)N2C(C(=O)OCc3ccccc3[N+](=O)[O-])=C(I)CC12
InChIInChI=1S/C16H15IN2O5/c1-2-10-13-7-11(17)14(18(13)15(10)20)16(21)24-8-9-5-3-4-6-12(9)19(22)23/h3-6,10,13H,2,7-8H2,1H3
InChIKeyIRQHNMYUVSTVQV-UHFFFAOYSA-N
XLogP2.93
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.21
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 3-bromo-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70550064
(2-nitrophenyl)methyl carbamate
CID 21490181
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
(Z)-3-ethyl-4-[(2-nitrophenyl)methoxy]pent-3-en-2-one
CID 153333064
(2-nitrophenyl)methyl 2-ethylsulfonylbenzoate
CID 8856237
(2-nitrophenyl)methyl 4-bromo-3,5-dinitrobenzoate
CID 126189108
(2-nitrophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 126184966
(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 41238319
(2-nitrophenyl)methyl naphthalene-1-carboxylate
CID 4572796
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of (2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 70549680) is (2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for (2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for (2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCC1C(=O)N2C(C(=O)OCc3ccccc3[N+](=O)[O-])=C(I)CC12.
What is the InChIKey of (2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is IRQHNMYUVSTVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O5/c1-2-10-13-7-11(17)14(18(13)15(10)20)16(21)24-8-9-5-3-4-6-12(9)19(22)23/h3-6,10,13H,2,7-8H2,1H3.
What are the key properties of (2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
(2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 442.21 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 6-ethyl-3-iodo-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 70549680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).