methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate

C15H16N2O5 — CID 20825299

IUPACmethyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)N2C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5/c1-22-14(19)15-8-6-10(7-9-15)16(15)13(18)11-4-2-3-5-12(11)17(20)21/h2-5,10H,6-9H2,1H3
InChIKeyDHENCNAXUUGWPQ-UHFFFAOYSA-N
MW304.30 g/mol
LogP1.90
Rot. Bonds3

About methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate

methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 20825299) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID20825299
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Namemethyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOC(=O)C12CCC(CC1)N2C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O5/c1-22-14(19)15-8-6-10(7-9-15)16(15)13(18)11-4-2-3-5-12(11)17(20)21/h2-5,10H,6-9H2,1H3
InChIKeyDHENCNAXUUGWPQ-UHFFFAOYSA-N
XLogP1.90
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 51.90
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

methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
(3-methylcyclohexyl) 2-nitrobenzoate
CID 78830062
2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741751
methyl 8-benzoyl-3-methyl-8-azabicyclo[3.2.1]octane-1-carboxylate
CID 15656752
(4-hydroxy-3-methylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 114680135
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
cyclohexyl-(2-nitrophenyl)methanone
CID 82116139
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-nitrophenyl)methanone
CID 61234044
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
methyl (E)-2-(2-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enoate
CID 10107487
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate (CID 20825299) is methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate is COC(=O)C12CCC(CC1)N2C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is DHENCNAXUUGWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-22-14(19)15-8-6-10(7-9-15)16(15)13(18)11-4-2-3-5-12(11)17(20)21/h2-5,10H,6-9H2,1H3.
What are the key properties of methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate?
methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 304.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-nitrobenzoyl)-7-azabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 20825299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).