methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate

C18H22N2O5 — CID 3288271

IUPACmethyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NC(C)C2CC3CCC2C3)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O5/c1-10(16-6-11-3-4-12(16)5-11)19-17(21)13-7-14(18(22)25-2)9-15(8-13)20(23)24/h7-12,16H,3-6H2,1-2H3,(H,19,21)
InChIKeyPENVKWWXDLNRLA-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.94
Rot. Bonds5

About methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate

methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate (PubChem CID 3288271) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate
PubChem CID3288271
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)NC(C)C2CC3CCC2C3)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O5/c1-10(16-6-11-3-4-12(16)5-11)19-17(21)13-7-14(18(22)25-2)9-15(8-13)20(23)24/h7-12,16H,3-6H2,1-2H3,(H,19,21)
InChIKeyPENVKWWXDLNRLA-UHFFFAOYSA-N
XLogP2.94
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate (CID 3288271) is methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)NC(C)C2CC3CCC2C3)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate?
The InChIKey is PENVKWWXDLNRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-10(16-6-11-3-4-12(16)5-11)19-17(21)13-7-14(18(22)25-2)9-15(8-13)20(23)24/h7-12,16H,3-6H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate?
methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate has a molecular weight of 346.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 3288271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).