(2S)-2-(3-nitrophenoxy)-N-propylpropanamide

C12H16N2O4 — CID 8956680

IUPAC(2S)-2-(3-nitrophenoxy)-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-3-7-13-12(15)9(2)18-11-6-4-5-10(8-11)14(16)17/h4-6,8-9H,3,7H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyVIWOQFLJVFYJJH-VIFPVBQESA-N
MW252.27 g/mol
LogP1.89
Rot. Bonds6

About (2S)-2-(3-nitrophenoxy)-N-propylpropanamide

(2S)-2-(3-nitrophenoxy)-N-propylpropanamide (PubChem CID 8956680) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-(3-nitrophenoxy)-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-(3-nitrophenoxy)-N-propylpropanamide
PubChem CID8956680
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-(3-nitrophenoxy)-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-3-7-13-12(15)9(2)18-11-6-4-5-10(8-11)14(16)17/h4-6,8-9H,3,7H2,1-2H3,(H,13,15)/t9-/m0/s1
InChIKeyVIWOQFLJVFYJJH-VIFPVBQESA-N
XLogP1.89
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-[2-(4-fluorophenyl)ethyl]-2-(3-nitrophenoxy)propanamide
CID 7865303
(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
(2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide
CID 7864960
2-(3-hydroxyphenoxy)-N-propylpropanamide
CID 43143504
2-nitro-5-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 102739601
N-ethyl-2-(4-nitrophenoxy)propanamide
CID 4951333
N-(fluoren-9-ylideneamino)-2-(3-nitrophenoxy)propanamide
CID 5083681
4-[[(2S)-2-(3-nitrophenoxy)propanoyl]amino]benzamide
CID 7865285
(2S)-2-(3-methoxyphenoxy)-N-(3-nitrophenyl)propanamide
CID 30377777
(2R)-N-(2,5-dichlorophenyl)-2-(3-nitrophenoxy)propanamide
CID 7865200
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide
CID 7865335
(3-nitrophenyl) N-ethylcarbamate
CID 57143264

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-nitrophenoxy)-N-propylpropanamide?
The IUPAC name of (2S)-2-(3-nitrophenoxy)-N-propylpropanamide (CID 8956680) is (2S)-2-(3-nitrophenoxy)-N-propylpropanamide.
What is the SMILES notation for (2S)-2-(3-nitrophenoxy)-N-propylpropanamide?
The canonical SMILES for (2S)-2-(3-nitrophenoxy)-N-propylpropanamide is CCCNC(=O)[C@H](C)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-(3-nitrophenoxy)-N-propylpropanamide?
The InChIKey is VIWOQFLJVFYJJH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-7-13-12(15)9(2)18-11-6-4-5-10(8-11)14(16)17/h4-6,8-9H,3,7H2,1-2H3,(H,13,15)/t9-/m0/s1.
What are the key properties of (2S)-2-(3-nitrophenoxy)-N-propylpropanamide?
(2S)-2-(3-nitrophenoxy)-N-propylpropanamide has a molecular weight of 252.27 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-nitrophenoxy)-N-propylpropanamide is sourced from PubChem (CID 8956680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).