[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

C12H13N3O5 — CID 7983332

IUPAC[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESC[C@@H](C#N)OC(=O)c1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C12H13N3O5/c1-8(7-13)20-12(17)10-6-9(15(18)19)2-3-11(10)14-4-5-16/h2-3,6,8,14,16H,4-5H2,1H3/t8-/m0/s1
InChIKeyUADFZFOVMYUTQG-QMMMGPOBSA-N
MW279.25 g/mol
LogP1.07
Rot. Bonds6

About [(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 7983332) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is [(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID7983332
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESC[C@@H](C#N)OC(=O)c1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C12H13N3O5/c1-8(7-13)20-12(17)10-6-9(15(18)19)2-3-11(10)14-4-5-16/h2-3,6,8,14,16H,4-5H2,1H3/t8-/m0/s1
InChIKeyUADFZFOVMYUTQG-QMMMGPOBSA-N
XLogP1.07
TPSA125.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[(1R)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983333
[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7825497
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970916
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 25332983
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7062941
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 40834876
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 46794972
[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
CID 32739392
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18076630
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983252
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983287

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of [(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 7983332) is [(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is C[C@@H](C#N)OC(=O)c1cc([N+](=O)[O-])ccc1NCCO.
What is the InChIKey of [(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is UADFZFOVMYUTQG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-8(7-13)20-12(17)10-6-9(15(18)19)2-3-11(10)14-4-5-16/h2-3,6,8,14,16H,4-5H2,1H3/t8-/m0/s1.
What are the key properties of [(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
[(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 279.25 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyanoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 7983332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).