2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid

C17H17NO7 — CID 89407344

IUPAC2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2cc(OC(=O)CCCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C17H17NO7/c1-11(17(20)21)12-4-5-14-10-15(7-6-13(14)9-12)25-16(19)3-2-8-24-18(22)23/h4-7,9-11H,2-3,8H2,1H3,(H,20,21)
InChIKeyJNKLYZUGMRSRMV-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.92
Rot. Bonds8

About 2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid

2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid (PubChem CID 89407344) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
PubChem CID89407344
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2cc(OC(=O)CCCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C17H17NO7/c1-11(17(20)21)12-4-5-14-10-15(7-6-13(14)9-12)25-16(19)3-2-8-24-18(22)23/h4-7,9-11H,2-3,8H2,1H3,(H,20,21)
InChIKeyJNKLYZUGMRSRMV-UHFFFAOYSA-N
XLogP2.92
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate
CID 58083677
[4-[2-[2-(6-methoxynaphthalen-2-yl)propanoyl]hydrazinyl]-4-oxobutyl] nitrate
CID 73081355
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate
CID 58083689
ethane;[6-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]naphthalen-2-yl] 4-bromobutanoate
CID 144534481
2-(6-methoxynaphthalen-2-yl)-5-(3-nitrooxypropylamino)-5-oxopentanoic acid
CID 69332080
2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate
CID 58492945
(4-sulfamoylphenyl) 4-nitrooxybutanoate
CID 69266223
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid?
The IUPAC name of 2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid (CID 89407344) is 2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid.
What is the SMILES notation for 2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid?
The canonical SMILES for 2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid is CC(C(=O)O)c1ccc2cc(OC(=O)CCCO[N+](=O)[O-])ccc2c1.
What is the InChIKey of 2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid?
The InChIKey is JNKLYZUGMRSRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO7/c1-11(17(20)21)12-4-5-14-10-15(7-6-13(14)9-12)25-16(19)3-2-8-24-18(22)23/h4-7,9-11H,2-3,8H2,1H3,(H,20,21).
What are the key properties of 2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid?
2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid has a molecular weight of 347.32 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid is sourced from PubChem (CID 89407344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).