2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide

C13H18N2O6 — CID 43311733

IUPAC2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1cc([N+](=O)[O-])c(CO)cc1OC
InChIInChI=1S/C13H18N2O6/c1-3-4-14-13(17)8-21-12-6-10(15(18)19)9(7-16)5-11(12)20-2/h5-6,16H,3-4,7-8H2,1-2H3,(H,14,17)
InChIKeySHQOGRLJAHEXBW-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.00
Rot. Bonds8

About 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide

2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide (PubChem CID 43311733) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
PubChem CID43311733
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1cc([N+](=O)[O-])c(CO)cc1OC
InChIInChI=1S/C13H18N2O6/c1-3-4-14-13(17)8-21-12-6-10(15(18)19)9(7-16)5-11(12)20-2/h5-6,16H,3-4,7-8H2,1-2H3,(H,14,17)
InChIKeySHQOGRLJAHEXBW-UHFFFAOYSA-N
XLogP1.00
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
2-[2-(hydroxymethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472891
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
N-[2-(5-ethyl-2-methoxy-4-nitrophenoxy)ethyl]acetamide
CID 71835191
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
2-(2-methoxy-5-nitrophenoxy)-N-pentylacetamide
CID 8566633
N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 61485850
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
CID 145143024

Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide?
The IUPAC name of 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide (CID 43311733) is 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide?
The canonical SMILES for 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide is CCCNC(=O)COc1cc([N+](=O)[O-])c(CO)cc1OC.
What is the InChIKey of 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide?
The InChIKey is SHQOGRLJAHEXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-3-4-14-13(17)8-21-12-6-10(15(18)19)9(7-16)5-11(12)20-2/h5-6,16H,3-4,7-8H2,1-2H3,(H,14,17).
What are the key properties of 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide?
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide has a molecular weight of 298.30 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide is sourced from PubChem (CID 43311733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).