[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate

C17H15N3O4 — CID 7825497

IUPAC[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESC[C@H](C#N)OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C17H15N3O4/c1-12(10-18)24-17(21)15-9-14(20(22)23)7-8-16(15)19-11-13-5-3-2-4-6-13/h2-9,12,19H,11H2,1H3/t12-/m1/s1
InChIKeyFSHIWSCZASHRMZ-GFCCVEGCSA-N
MW325.32 g/mol
LogP3.28
Rot. Bonds6

About [(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate

[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate (PubChem CID 7825497) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
PubChem CID7825497
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
SMILESC[C@H](C#N)OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1
InChIInChI=1S/C17H15N3O4/c1-12(10-18)24-17(21)15-9-14(20(22)23)7-8-16(15)19-11-13-5-3-2-4-6-13/h2-9,12,19H,11H2,1H3/t12-/m1/s1
InChIKeyFSHIWSCZASHRMZ-GFCCVEGCSA-N
XLogP3.28
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
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-amino-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 7878830
[(1R)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983333
[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983332
cyanomethyl 2-(benzylamino)-5-nitrobenzoate
CID 27015357
[2-(methylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7878810
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 25334206
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate
CID 24518636
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 4847825
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[2-(2-nitroanilino)-2-oxoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 35772061
N-methyl-5-nitro-2-[[3-(propan-2-yloxymethyl)phenyl]methylamino]benzamide
CID 87021113

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate (CID 7825497) is [(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate is C[C@H](C#N)OC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate?
The InChIKey is FSHIWSCZASHRMZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-12(10-18)24-17(21)15-9-14(20(22)23)7-8-16(15)19-11-13-5-3-2-4-6-13/h2-9,12,19H,11H2,1H3/t12-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate?
[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate has a molecular weight of 325.32 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate is sourced from PubChem (CID 7825497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).