(2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide

C16H13N3O4 — CID 7819136

IUPAC(2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide
SMILESC[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H13N3O4/c1-11(23-15-8-3-2-7-14(15)19(21)22)16(20)18-13-6-4-5-12(9-13)10-17/h2-9,11H,1H3,(H,18,20)/t11-/m0/s1
InChIKeyJSKNVIJWVJGQQO-NSHDSACASA-N
MW311.30 g/mol
LogP2.87
Rot. Bonds5

About (2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide

(2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide (PubChem CID 7819136) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is (2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide
PubChem CID7819136
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name(2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide
SMILESC[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H13N3O4/c1-11(23-15-8-3-2-7-14(15)19(21)22)16(20)18-13-6-4-5-12(9-13)10-17/h2-9,11H,1H3,(H,18,20)/t11-/m0/s1
InChIKeyJSKNVIJWVJGQQO-NSHDSACASA-N
XLogP2.87
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R)-N-(3-cyanophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931796
(2S)-N-(3-cyanophenyl)-2-(2-fluorophenoxy)propanamide
CID 7815212
N-(3-cyanophenyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]propanamide
CID 4964242
(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 7819322
N-(4-acetamidophenyl)-2-(2-nitrophenoxy)propanamide
CID 4810380
(2R)-N-(3,4-dimethylphenyl)-2-(2-nitrophenoxy)propanamide
CID 9205295
N-(3-cyanophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 16529582
(2R)-N-(4-methylphenyl)-2-(2-nitrophenoxy)propanamide
CID 7503574
(2R)-N-(4-fluorophenyl)-2-(2-nitrophenoxy)propanamide
CID 7503743
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583024
(2R)-N-(4-cyanophenyl)-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 7438440
(2S)-N-(4-cyanophenyl)-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 7438438

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide (CID 7819136) is (2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide is C[C@H](Oc1ccccc1[N+](=O)[O-])C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of (2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide?
The InChIKey is JSKNVIJWVJGQQO-NSHDSACASA-N. The full InChI is InChI=1S/C16H13N3O4/c1-11(23-15-8-3-2-7-14(15)19(21)22)16(20)18-13-6-4-5-12(9-13)10-17/h2-9,11H,1H3,(H,18,20)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide?
(2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide has a molecular weight of 311.30 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide is sourced from PubChem (CID 7819136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).