2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide

C12H16N2O5 — CID 43319790

IUPAC2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8(2)13-12(16)7-19-11-4-3-9(6-15)5-10(11)14(17)18/h3-5,8,15H,6-7H2,1-2H3,(H,13,16)
InChIKeyTUBSQFYKUTVCJD-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.99
Rot. Bonds6

About 2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide

2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide (PubChem CID 43319790) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide
PubChem CID43319790
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8(2)13-12(16)7-19-11-4-3-9(6-15)5-10(11)14(17)18/h3-5,8,15H,6-7H2,1-2H3,(H,13,16)
InChIKeyTUBSQFYKUTVCJD-UHFFFAOYSA-N
XLogP0.99
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.99
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-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 62114513
2-[4-(aminomethyl)-2-nitrophenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 61489699
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)-N-propan-2-ylacetamide
CID 4811921
(3-nitro-4-propan-2-yloxyphenyl)methanol
CID 28963964
N-butan-2-yl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78487834
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide
CID 115595443
2-(2-chloro-5-nitrophenoxy)-N-propan-2-ylacetamide
CID 79483173
N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide
CID 115283580
2-[4-(hydroxymethyl)-2-nitrophenoxy]-1-morpholin-4-ylethanone
CID 43319820
2-(4-chloro-2-nitrophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 7991131
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide (CID 43319790) is 2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide?
The InChIKey is TUBSQFYKUTVCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8(2)13-12(16)7-19-11-4-3-9(6-15)5-10(11)14(17)18/h3-5,8,15H,6-7H2,1-2H3,(H,13,16).
What are the key properties of 2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide?
2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide has a molecular weight of 268.27 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 43319790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).