[(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate

C17H13N3O6 — CID 41104509

IUPAC[(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
SMILESC[C@@H](OC(=O)c1ccccc1O)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C17H13N3O6/c1-10(26-17(23)13-4-2-3-5-15(13)21)16(22)19-14-7-6-12(20(24)25)8-11(14)9-18/h2-8,10,21H,1H3,(H,19,22)/t10-/m1/s1
InChIKeyDYKWZWCMQBGIMK-SNVBAGLBSA-N
MW355.31 g/mol
LogP2.36
Rot. Bonds5

About [(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate

[(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate (PubChem CID 41104509) has the molecular formula C17H13N3O6 and a molecular weight of 355.31 g/mol. Its IUPAC name is [(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
PubChem CID41104509
Molecular FormulaC17H13N3O6
Molecular Weight355.31 g/mol
Exact Mass355.08
IUPAC Name[(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
SMILESC[C@@H](OC(=O)c1ccccc1O)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C17H13N3O6/c1-10(26-17(23)13-4-2-3-5-15(13)21)16(22)19-14-7-6-12(20(24)25)8-11(14)9-18/h2-8,10,21H,1H3,(H,19,22)/t10-/m1/s1
InChIKeyDYKWZWCMQBGIMK-SNVBAGLBSA-N
XLogP2.36
TPSA142.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.36
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

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752168
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864213
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990154
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxynaphthalene-2-carboxylate
CID 55318526
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568175
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752139
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 8604200
[(2S)-1-[4-nitro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815147

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The IUPAC name of [(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate (CID 41104509) is [(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate.
What is the SMILES notation for [(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The canonical SMILES for [(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate is C[C@@H](OC(=O)c1ccccc1O)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of [(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The InChIKey is DYKWZWCMQBGIMK-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H13N3O6/c1-10(26-17(23)13-4-2-3-5-15(13)21)16(22)19-14-7-6-12(20(24)25)8-11(14)9-18/h2-8,10,21H,1H3,(H,19,22)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate?
[(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate has a molecular weight of 355.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyano-4-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate is sourced from PubChem (CID 41104509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).