2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate

C23H30N4O10 — CID 159029976

IUPAC2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate
SMILESCC(=O)Nc1ccc(OCCCCCO[N+](=O)[O-])cc1.CC(=O)Nc1ccc(OCCO[N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O5.C10H12N2O5/c1-11(16)14-12-5-7-13(8-6-12)19-9-3-2-4-10-20-15(17)18;1-8(13)11-9-2-4-10(5-3-9)16-6-7-17-12(14)15/h5-8H,2-4,9-10H2,1H3,(H,14,16);2-5H,6-7H2,1H3,(H,11,13)
InChIKeyJUTKHDVRZOJDNO-UHFFFAOYSA-N
MW522.51 g/mol
LogP3.63
Rot. Bonds15

About 2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate

2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate (PubChem CID 159029976) has the molecular formula C23H30N4O10 and a molecular weight of 522.51 g/mol. Its IUPAC name is 2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate.

Molecular Properties

Compound Name2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate
PubChem CID159029976
Molecular FormulaC23H30N4O10
Molecular Weight522.51 g/mol
Exact Mass522.20
IUPAC Name2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate
SMILESCC(=O)Nc1ccc(OCCCCCO[N+](=O)[O-])cc1.CC(=O)Nc1ccc(OCCO[N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O5.C10H12N2O5/c1-11(16)14-12-5-7-13(8-6-12)19-9-3-2-4-10-20-15(17)18;1-8(13)11-9-2-4-10(5-3-9)16-6-7-17-12(14)15/h5-8H,2-4,9-10H2,1H3,(H,14,16);2-5H,6-7H2,1H3,(H,11,13)
InChIKeyJUTKHDVRZOJDNO-UHFFFAOYSA-N
XLogP3.63
TPSA181.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chloropropoxy)phenyl]acetamide
CID 5147668
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954
2-[4-(2-nitrooxyethoxy)phenoxy]ethyl 2-oxopropanoate
CID 11220712
N-[4-(4-pentoxybutoxy)phenyl]acetamide
CID 142679131
N-[4-(2-(113C)ethoxyethoxy)phenyl]acetamide
CID 54301804
N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide
CID 60529148
N-[4-(4-methyl-N-(4-octoxyphenyl)anilino)phenyl]acetamide
CID 71261026
N-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]acetamide
CID 51142297
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
N-[4-(3-nitro-2-oxopropoxy)phenyl]acetamide
CID 20617601
N-[4-[(5S)-5-amino-6-sulfanylhexoxy]phenyl]acetamide
CID 87875819
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]acetamide
CID 4933763

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate?
The IUPAC name of 2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate (CID 159029976) is 2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate.
What is the SMILES notation for 2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate?
The canonical SMILES for 2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate is CC(=O)Nc1ccc(OCCCCCO[N+](=O)[O-])cc1.CC(=O)Nc1ccc(OCCO[N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate?
The InChIKey is JUTKHDVRZOJDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5.C10H12N2O5/c1-11(16)14-12-5-7-13(8-6-12)19-9-3-2-4-10-20-15(17)18;1-8(13)11-9-2-4-10(5-3-9)16-6-7-17-12(14)15/h5-8H,2-4,9-10H2,1H3,(H,14,16);2-5H,6-7H2,1H3,(H,11,13).
What are the key properties of 2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate?
2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate has a molecular weight of 522.51 g/mol, XLogP of 3.63, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate is sourced from PubChem (CID 159029976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).