[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate

C30H32BrN3O21 — CID 159740220

IUPAC[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate
SMILESO=C(COC(=O)c1ccccc1OC(=O)CBr)OCCCCO[N+](=O)[O-].O=C(COC(=O)c1ccccc1OC(=O)CO[N+](=O)[O-])OCCCCO[N+](=O)[O-]
InChIInChI=1S/C15H16BrNO9.C15H16N2O12/c16-9-13(18)26-12-6-2-1-5-11(12)15(20)24-10-14(19)23-7-3-4-8-25-17(21)22;18-13(25-7-3-4-8-27-16(21)22)9-26-15(20)11-5-1-2-6-12(11)29-14(19)10-28-17(23)24/h1-2,5-6H,3-4,7-10H2;1-2,5-6H,3-4,7-10H2
InChIKeyNCJABINTSXDIHJ-UHFFFAOYSA-N
MW850.49 g/mol
LogP2.16
Rot. Bonds24

About [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate

[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate (PubChem CID 159740220) has the molecular formula C30H32BrN3O21 and a molecular weight of 850.49 g/mol. Its IUPAC name is [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate.

Molecular Properties

Compound Name[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate
PubChem CID159740220
Molecular FormulaC30H32BrN3O21
Molecular Weight850.49 g/mol
Exact Mass849.07
IUPAC Name[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate
SMILESO=C(COC(=O)c1ccccc1OC(=O)CBr)OCCCCO[N+](=O)[O-].O=C(COC(=O)c1ccccc1OC(=O)CO[N+](=O)[O-])OCCCCO[N+](=O)[O-]
InChIInChI=1S/C15H16BrNO9.C15H16N2O12/c16-9-13(18)26-12-6-2-1-5-11(12)15(20)24-10-14(19)23-7-3-4-8-25-17(21)22;18-13(25-7-3-4-8-27-16(21)22)9-26-15(20)11-5-1-2-6-12(11)29-14(19)10-28-17(23)24/h1-2,5-6H,3-4,7-10H2;1-2,5-6H,3-4,7-10H2
InChIKeyNCJABINTSXDIHJ-UHFFFAOYSA-N
XLogP2.16
TPSA314.91 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.49
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

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Related Compounds

[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
CID 46913438
3-O-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 1-O-[2-oxo-2-[2-(2-oxo-2-pentoxyethoxy)carbonylphenoxy]ethyl] propanedioate
CID 70671082
[2-[2-[2-[2-[2-[2-(6-nitrooxyhexanoyloxy)benzoyl]oxyacetyl]oxyacetyl]oxyethoxy]-2-oxoethoxy]-2-oxoethyl] 2-(6-nitrooxyhexanoyloxy)benzoate
CID 58083681
[1-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-acetyloxybenzoate
CID 46913440
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate
CID 58083677
[2-(4-bromobutoxy)-2-oxoethyl] 2-hydroxybenzoate
CID 58083667
2-methylsulfonylsulfanylethyl 2-(4-nitrooxybutanoyloxy)benzoate
CID 90323498
bis[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethyl] 3-[[2-[2-[2-[4-(dihydroxyamino)oxybutoxy]-2-oxoethoxy]carbonylphenoxy]-2-oxoethoxy]-hydroxymethyl]-3-hydroxypentanedioate
CID 89038172
(2-acetylphenyl) 2-bromoacetate
CID 58158821
dodecyl 2-propanoyloxybenzoate
CID 173224376
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
[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

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate?
The IUPAC name of [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate (CID 159740220) is [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate.
What is the SMILES notation for [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate?
The canonical SMILES for [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate is O=C(COC(=O)c1ccccc1OC(=O)CBr)OCCCCO[N+](=O)[O-].O=C(COC(=O)c1ccccc1OC(=O)CO[N+](=O)[O-])OCCCCO[N+](=O)[O-].
What is the InChIKey of [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate?
The InChIKey is NCJABINTSXDIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO9.C15H16N2O12/c16-9-13(18)26-12-6-2-1-5-11(12)15(20)24-10-14(19)23-7-3-4-8-25-17(21)22;18-13(25-7-3-4-8-27-16(21)22)9-26-15(20)11-5-1-2-6-12(11)29-14(19)10-28-17(23)24/h1-2,5-6H,3-4,7-10H2;1-2,5-6H,3-4,7-10H2.
What are the key properties of [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate?
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate has a molecular weight of 850.49 g/mol, XLogP of 2.16, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-bromoacetyl)oxybenzoate;[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(2-nitrooxyacetyl)oxybenzoate is sourced from PubChem (CID 159740220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).