4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate

C18H21NO5 — CID 118520452

IUPAC4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
SMILESCc1ccc2cc([C@H](C)C(=O)OCCCCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C18H21NO5/c1-13-5-6-17-12-15(7-8-16(17)11-13)14(2)18(20)23-9-3-4-10-24-19(21)22/h5-8,11-12,14H,3-4,9-10H2,1-2H3/t14-/m0/s1
InChIKeyLELFEZZCMYOWCV-AWEZNQCLSA-N
MW331.37 g/mol
LogP3.78
Rot. Bonds8

About 4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate

4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate (PubChem CID 118520452) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
PubChem CID118520452
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
SMILESCc1ccc2cc([C@H](C)C(=O)OCCCCO[N+](=O)[O-])ccc2c1
InChIInChI=1S/C18H21NO5/c1-13-5-6-17-12-15(7-8-16(17)11-13)14(2)18(20)23-9-3-4-10-24-19(21)22/h5-8,11-12,14H,3-4,9-10H2,1-2H3/t14-/m0/s1
InChIKeyLELFEZZCMYOWCV-AWEZNQCLSA-N
XLogP3.78
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate
CID 58083689
heptyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 59089567
butyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 21412548
4-(dihydroxyamino)oxybutyl 2-(6-methylnaphthalen-2-yl)propanoate
CID 89184538
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-[6-(2-bromoacetyl)oxynaphthalen-2-yl]propanoate
CID 58083677
[2-[4-(1-nitrooxyethoxycarbonyloxy)butoxy]-2-oxoethyl] (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 58482218
2-[[5-(6-methylnaphthalen-2-yl)-4-oxohexyl]disulfanyl]ethyl nitrate
CID 58492945
2-[(4-methylphenyl)sulfonyl-(2-nitrooxyethyl)amino]ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 11756283
2-(2-nitrooxyethylsulfonyl)ethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 10409347
2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
CID 89407344
butyl (2R,5S)-2-methyl-5-(6-methylnaphthalen-2-yl)-4-oxohexanoate
CID 146714639
octyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
CID 177386829

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate?
The IUPAC name of 4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate (CID 118520452) is 4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate.
What is the SMILES notation for 4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate?
The canonical SMILES for 4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate is Cc1ccc2cc([C@H](C)C(=O)OCCCCO[N+](=O)[O-])ccc2c1.
What is the InChIKey of 4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate?
The InChIKey is LELFEZZCMYOWCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21NO5/c1-13-5-6-17-12-15(7-8-16(17)11-13)14(2)18(20)23-9-3-4-10-24-19(21)22/h5-8,11-12,14H,3-4,9-10H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate?
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate has a molecular weight of 331.37 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate is sourced from PubChem (CID 118520452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).