1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate

C18H21NO6 — CID 90292609

IUPAC1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
SMILESCCCCC(OC(=O)[C@@H](C)c1ccc2cc(O)ccc2c1)O[N+](=O)[O-]
InChIInChI=1S/C18H21NO6/c1-3-4-5-17(25-19(22)23)24-18(21)12(2)13-6-7-15-11-16(20)9-8-14(15)10-13/h6-12,17,20H,3-5H2,1-2H3/t12-,17?/m0/s1
InChIKeyXFFNVUKSMPVYQE-WHUIICBVSA-N
MW347.37 g/mol
LogP3.92
Rot. Bonds8

About 1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate

1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate (PubChem CID 90292609) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
PubChem CID90292609
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate
SMILESCCCCC(OC(=O)[C@@H](C)c1ccc2cc(O)ccc2c1)O[N+](=O)[O-]
InChIInChI=1S/C18H21NO6/c1-3-4-5-17(25-19(22)23)24-18(21)12(2)13-6-7-15-11-16(20)9-8-14(15)10-13/h6-12,17,20H,3-5H2,1-2H3/t12-,17?/m0/s1
InChIKeyXFFNVUKSMPVYQE-WHUIICBVSA-N
XLogP3.92
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate?
The IUPAC name of 1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate (CID 90292609) is 1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate?
The canonical SMILES for 1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate is CCCCC(OC(=O)[C@@H](C)c1ccc2cc(O)ccc2c1)O[N+](=O)[O-].
What is the InChIKey of 1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate?
The InChIKey is XFFNVUKSMPVYQE-WHUIICBVSA-N. The full InChI is InChI=1S/C18H21NO6/c1-3-4-5-17(25-19(22)23)24-18(21)12(2)13-6-7-15-11-16(20)9-8-14(15)10-13/h6-12,17,20H,3-5H2,1-2H3/t12-,17?/m0/s1.
What are the key properties of 1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate?
1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate has a molecular weight of 347.37 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrooxypentyl (2S)-2-(6-hydroxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 90292609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).