(2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide

C16H12ClN3O4 — CID 8976828

IUPAC(2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O4/c1-10(24-15-7-6-11(9-18)8-12(15)17)16(21)19-13-4-2-3-5-14(13)20(22)23/h2-8,10H,1H3,(H,19,21)/t10-/m0/s1
InChIKeyXGKXUBGMBUBKBN-JTQLQIEISA-N
MW345.74 g/mol
LogP3.53
Rot. Bonds5

About (2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide

(2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide (PubChem CID 8976828) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is (2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide
PubChem CID8976828
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name(2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClN3O4/c1-10(24-15-7-6-11(9-18)8-12(15)17)16(21)19-13-4-2-3-5-14(13)20(22)23/h2-8,10H,1H3,(H,19,21)/t10-/m0/s1
InChIKeyXGKXUBGMBUBKBN-JTQLQIEISA-N
XLogP3.53
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 53.53
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)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide
CID 8976832
(2R)-2-(2-chloro-4-cyanophenoxy)-N-[2-(difluoromethoxy)phenyl]propanamide
CID 9384005
(2R)-2-(2-chloro-4-nitrophenoxy)-N-(2-cyanophenyl)propanamide
CID 7865952
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(4-cyanophenyl)propanamide
CID 8976802
N-(2-chlorophenyl)-2-(2-nitrophenoxy)propanamide
CID 4943656
(2S)-2-(2-chloro-4-nitrophenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 8956846
2-(2-chloro-4-cyanophenoxy)-N-methylpropanamide
CID 60667353
2-(2-nitrophenoxy)-N-(2,4,5-trichlorophenyl)propanamide
CID 4943784
2-(2,4-dichlorophenoxy)-N-(2,4-dinitrophenyl)propanamide
CID 5226893
(2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide
CID 7819136
2-(4-chloro-3-methylphenoxy)-N-(2-nitrophenyl)propanamide
CID 2939832
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(4-methylphenyl)propanamide
CID 8976528

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide (CID 8976828) is (2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide is C[C@H](Oc1ccc(C#N)cc1Cl)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide?
The InChIKey is XGKXUBGMBUBKBN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H12ClN3O4/c1-10(24-15-7-6-11(9-18)8-12(15)17)16(21)19-13-4-2-3-5-14(13)20(22)23/h2-8,10H,1H3,(H,19,21)/t10-/m0/s1.
What are the key properties of (2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide?
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide has a molecular weight of 345.74 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloro-4-cyanophenoxy)-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 8976828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).