[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate

C10H9N3O4 — CID 32739392

IUPAC[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
SMILESC[C@H](C#N)OC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C10H9N3O4/c1-6(5-11)17-10(14)8-3-2-7(13(15)16)4-9(8)12/h2-4,6H,12H2,1H3/t6-/m1/s1
InChIKeyXEFSDEJBSADEMM-ZCFIWIBFSA-N
MW235.20 g/mol
LogP1.25
Rot. Bonds3

About [(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate

[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate (PubChem CID 32739392) has the molecular formula C10H9N3O4 and a molecular weight of 235.20 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
PubChem CID32739392
Molecular FormulaC10H9N3O4
Molecular Weight235.20 g/mol
Exact Mass235.06
IUPAC Name[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
SMILESC[C@H](C#N)OC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C10H9N3O4/c1-6(5-11)17-10(14)8-3-2-7(13(15)16)4-9(8)12/h2-4,6H,12H2,1H3/t6-/m1/s1
InChIKeyXEFSDEJBSADEMM-ZCFIWIBFSA-N
XLogP1.25
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

octan-2-yl 2-amino-4-nitrobenzoate
CID 63540460
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100389
[(1R)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983333
[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983332
1-cyanoethyl 4-chloro-2-nitrobenzoate
CID 16796803
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 7149004
[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7825497
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 55420626
1-methoxyethyl 2-amino-5-nitrobenzoate
CID 70628050
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100385
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 7148999
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 18100383

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate (CID 32739392) is [(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate is C[C@H](C#N)OC(=O)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate?
The InChIKey is XEFSDEJBSADEMM-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H9N3O4/c1-6(5-11)17-10(14)8-3-2-7(13(15)16)4-9(8)12/h2-4,6H,12H2,1H3/t6-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate?
[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate has a molecular weight of 235.20 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate is sourced from PubChem (CID 32739392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).