[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate

C16H19N3O4 — CID 7378803

IUPAC[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESC[C@H](C#N)OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4/c1-12(11-17)23-16(20)13-6-7-14(15(10-13)19(21)22)18-8-4-2-3-5-9-18/h6-7,10,12H,2-5,8-9H2,1H3/t12-/m1/s1
InChIKeyWZXOEHMIIRSQOQ-GFCCVEGCSA-N
MW317.35 g/mol
LogP3.04
Rot. Bonds4

About [(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate

[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate (PubChem CID 7378803) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
PubChem CID7378803
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
SMILESC[C@H](C#N)OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O4/c1-12(11-17)23-16(20)13-6-7-14(15(10-13)19(21)22)18-8-4-2-3-5-9-18/h6-7,10,12H,2-5,8-9H2,1H3/t12-/m1/s1
InChIKeyWZXOEHMIIRSQOQ-GFCCVEGCSA-N
XLogP3.04
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7782220
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 9045866
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 7857852
[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7857987
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111
(4-cyanophenyl) 4-(azepan-1-yl)-3-nitrobenzoate
CID 7913025
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 46619982
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 42922140
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7858059

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate (CID 7378803) is [(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate is C[C@H](C#N)OC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
The InChIKey is WZXOEHMIIRSQOQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-12(11-17)23-16(20)13-6-7-14(15(10-13)19(21)22)18-8-4-2-3-5-9-18/h6-7,10,12H,2-5,8-9H2,1H3/t12-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate?
[(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate has a molecular weight of 317.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 4-(azepan-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 7378803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).