N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide

C13H18N2O5 — CID 115735196

IUPACN-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide
SMILESCCC(CCO)NC(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-2-10(6-7-16)14-13(17)9-20-12-5-3-4-11(8-12)15(18)19/h3-5,8,10,16H,2,6-7,9H2,1H3,(H,14,17)
InChIKeyGXZYCIZUCMPFMB-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.25
Rot. Bonds8

About N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide

N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide (PubChem CID 115735196) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide
PubChem CID115735196
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC NameN-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide
SMILESCCC(CCO)NC(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-2-10(6-7-16)14-13(17)9-20-12-5-3-4-11(8-12)15(18)19/h3-5,8,10,16H,2,6-7,9H2,1H3,(H,14,17)
InChIKeyGXZYCIZUCMPFMB-UHFFFAOYSA-N
XLogP1.25
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.25
H-Bond Donors ≤ 52
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

2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185
2-(3-ethylphenoxy)-N-(1-hydroxypentan-3-yl)acetamide
CID 115767310
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052
(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
2-(3-nitrophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7865569
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenoxy)acetamide
CID 43500706
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
2-hydroxy-4-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 107832577
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
CID 79496401
N-[2-(3-hydroxypropylsulfanyl)ethyl]-2-(3-nitrophenoxy)acetamide
CID 103767321
N-(2-hydroxy-4-methylpentyl)-2-(3-nitrophenoxy)acetamide
CID 103771368

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide?
The IUPAC name of N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide (CID 115735196) is N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide.
What is the SMILES notation for N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide?
The canonical SMILES for N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide is CCC(CCO)NC(=O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide?
The InChIKey is GXZYCIZUCMPFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-2-10(6-7-16)14-13(17)9-20-12-5-3-4-11(8-12)15(18)19/h3-5,8,10,16H,2,6-7,9H2,1H3,(H,14,17).
What are the key properties of N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide?
N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide has a molecular weight of 282.30 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypentan-3-yl)-2-(3-nitrophenoxy)acetamide is sourced from PubChem (CID 115735196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).