2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene

C17H21NO3 — CID 91806071

IUPAC2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene
SMILESCCCCC[C@H](C)Oc1ccc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C17H21NO3/c1-3-4-5-8-13(2)21-16-12-11-14-9-6-7-10-15(14)17(16)18(19)20/h6-7,9-13H,3-5,8H2,1-2H3/t13-/m0/s1
InChIKeyHKGZHCFHJJIHCP-ZDUSSCGKSA-N
MW287.36 g/mol
LogP5.10
Rot. Bonds7

About 2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene

2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene (PubChem CID 91806071) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene.

Molecular Properties

Compound Name2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene
PubChem CID91806071
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene
SMILESCCCCC[C@H](C)Oc1ccc2ccccc2c1[N+](=O)[O-]
InChIInChI=1S/C17H21NO3/c1-3-4-5-8-13(2)21-16-12-11-14-9-6-7-10-15(14)17(16)18(19)20/h6-7,9-13H,3-5,8H2,1-2H3/t13-/m0/s1
InChIKeyHKGZHCFHJJIHCP-ZDUSSCGKSA-N
XLogP5.10
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.36
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 2-tridecan-2-yloxynaphthalene-1-carboxylate
CID 118870402
3-nitro-4-octan-2-yloxyphenol
CID 18521100
4-chloro-2-nitro-1-octan-2-yloxybenzene
CID 67737336
4-nitro-3-[(2S)-octan-2-yl]oxyaniline
CID 140969762
[3-nitro-4-[(2S)-octan-2-yl]oxyphenyl] benzoate
CID 54374222
4-(3-nitro-4-octan-2-yloxyphenyl)phenol
CID 22922930
1-fluoro-2-[(2R)-heptan-2-yl]oxybenzene
CID 14766294
1-nitro-2-propylnaphthalene
CID 19077753
2-[(2S)-octan-2-yl]oxybenzaldehyde
CID 36690507
2-methylsulfanyl-1-nitronaphthalene
CID 13221798
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
decan-2-yloxybenzene
CID 12838331

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene?
The IUPAC name of 2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene (CID 91806071) is 2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene.
What is the SMILES notation for 2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene?
The canonical SMILES for 2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene is CCCCC[C@H](C)Oc1ccc2ccccc2c1[N+](=O)[O-].
What is the InChIKey of 2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene?
The InChIKey is HKGZHCFHJJIHCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-4-5-8-13(2)21-16-12-11-14-9-6-7-10-15(14)17(16)18(19)20/h6-7,9-13H,3-5,8H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene?
2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene has a molecular weight of 287.36 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-heptan-2-yl]oxy-1-nitronaphthalene is sourced from PubChem (CID 91806071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).