2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide

C14H20N2O5 — CID 62114513

IUPAC2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)NC(=O)COc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-9(2)10(3)15-14(18)8-21-13-6-11(7-17)4-5-12(13)16(19)20/h4-6,9-10,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyROXBRUQSZILYKB-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.63
Rot. Bonds7

About 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide

2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide (PubChem CID 62114513) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide
PubChem CID62114513
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide
SMILESCC(C)C(C)NC(=O)COc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-9(2)10(3)15-14(18)8-21-13-6-11(7-17)4-5-12(13)16(19)20/h4-6,9-10,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyROXBRUQSZILYKB-UHFFFAOYSA-N
XLogP1.63
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.63
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-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide
CID 43319790
2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 62116596
N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide
CID 62115032
2-[4-(hydroxymethyl)phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 60623787
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide
CID 115283580
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2645806
2-[2-(hydroxymethyl)phenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 60773074
2-[2-(hydroxymethyl)-4-methylphenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 55206471
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 119225842
[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
CID 62115919

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide (CID 62114513) is 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide is CC(C)C(C)NC(=O)COc1cc(CO)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide?
The InChIKey is ROXBRUQSZILYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-9(2)10(3)15-14(18)8-21-13-6-11(7-17)4-5-12(13)16(19)20/h4-6,9-10,17H,7-8H2,1-3H3,(H,15,18).
What are the key properties of 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide?
2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide has a molecular weight of 296.32 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 62114513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).