[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate

C21H22BrNO9 — CID 58083677

IUPAC[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate
SMILESCC(C(=O)OCC(=O)OCCCCO[N+](=O)[O-])c1ccc2cc(OC(=O)CBr)ccc2c1
InChIInChI=1S/C21H22BrNO9/c1-14(21(26)30-13-20(25)29-8-2-3-9-31-23(27)28)15-4-5-17-11-18(32-19(24)12-22)7-6-16(17)10-15/h4-7,10-11,14H,2-3,8-9,12-13H2,1H3
InChIKeyWNOZLGNXLZKCEW-UHFFFAOYSA-N
MW512.31 g/mol
LogP3.32
Rot. Bonds12

About [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate

[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate (PubChem CID 58083677) has the molecular formula C21H22BrNO9 and a molecular weight of 512.31 g/mol. Its IUPAC name is [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate.

Molecular Properties

Compound Name[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate
PubChem CID58083677
Molecular FormulaC21H22BrNO9
Molecular Weight512.31 g/mol
Exact Mass511.05
IUPAC Name[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate
SMILESCC(C(=O)OCC(=O)OCCCCO[N+](=O)[O-])c1ccc2cc(OC(=O)CBr)ccc2c1
InChIInChI=1S/C21H22BrNO9/c1-14(21(26)30-13-20(25)29-8-2-3-9-31-23(27)28)15-4-5-17-11-18(32-19(24)12-22)7-6-16(17)10-15/h4-7,10-11,14H,2-3,8-9,12-13H2,1H3
InChIKeyWNOZLGNXLZKCEW-UHFFFAOYSA-N
XLogP3.32
TPSA131.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate
CID 58083689
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
CID 89407344
CID 89038117
CID 89038117
[2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 58482218
[2-(3-hydroxypropoxy)-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 57485094
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate
CID 159740220
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
[2-[2-[6-[1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoethoxy]-1-oxopropan-2-yl]naphthalen-2-yl]oxy-2-oxoethoxy]-2-oxoethyl] 6-nitrooxyhexanoate;[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl] 2-[2-[2-(6-nitrooxyhexanoyloxy)acetyl]oxyacetyl]oxybenzoate;[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl] 2-propanoyloxybenzoate;[2-[6-[1-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-1-oxopropan-2-yl]naphthalen-2-yl]oxy-2-oxoethyl] 2,2-bis(hydroxymethyl)butanoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[2-[2,2-bis(hydroxymethyl)butanoyloxy]acetyl]oxybenzoate;[6-[6-[1-[2-[2-[6-(4-nitrooxybutoxy)-6-oxohexoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl]naphthalen-2-yl]oxy-6-oxohexyl] 2,2-bis(hydroxymethyl)butanoate
CID 159076937
[2-methoxy-4-[(E)-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]phenyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 69039161
ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate
CID 144534481
[6-[(2S)-1-octoxy-1-oxopropan-2-yl]naphthalen-2-yl] 4-decoxybenzoate
CID 177486550

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate?
The IUPAC name of [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate (CID 58083677) is [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate.
What is the SMILES notation for [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate?
The canonical SMILES for [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate is CC(C(=O)OCC(=O)OCCCCO[N+](=O)[O-])c1ccc2cc(OC(=O)CBr)ccc2c1.
What is the InChIKey of [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate?
The InChIKey is WNOZLGNXLZKCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO9/c1-14(21(26)30-13-20(25)29-8-2-3-9-31-23(27)28)15-4-5-17-11-18(32-19(24)12-22)7-6-16(17)10-15/h4-7,10-11,14H,2-3,8-9,12-13H2,1H3.
What are the key properties of [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate?
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate has a molecular weight of 512.31 g/mol, XLogP of 3.32, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate is sourced from PubChem (CID 58083677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).