nitroso 3-methyl-2-octylbenzoate

C16H23NO3 — CID 174730391

IUPACnitroso 3-methyl-2-octylbenzoate
SMILESCCCCCCCCc1c(C)cccc1C(=O)ON=O
InChIInChI=1S/C16H23NO3/c1-3-4-5-6-7-8-11-14-13(2)10-9-12-15(14)16(18)20-17-19/h9-10,12H,3-8,11H2,1-2H3
InChIKeyHXWMDKGRJPBUIB-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.74
Rot. Bonds9

About nitroso 3-methyl-2-octylbenzoate

nitroso 3-methyl-2-octylbenzoate (PubChem CID 174730391) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is nitroso 3-methyl-2-octylbenzoate.

Molecular Properties

Compound Namenitroso 3-methyl-2-octylbenzoate
PubChem CID174730391
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namenitroso 3-methyl-2-octylbenzoate
SMILESCCCCCCCCc1c(C)cccc1C(=O)ON=O
InChIInChI=1S/C16H23NO3/c1-3-4-5-6-7-8-11-14-13(2)10-9-12-15(14)16(18)20-17-19/h9-10,12H,3-8,11H2,1-2H3
InChIKeyHXWMDKGRJPBUIB-UHFFFAOYSA-N
XLogP4.74
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

nitroso 3-(dimethylamino)-2-octylbenzoate
CID 174818914
nitroso 2-methylbenzoate
CID 175187431
dipentyl 2-pentylbenzene-1,3-dicarboxylate
CID 175289012
2-hexyl-3-methylphenol
CID 28322
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
N-ethyl-2-(3-hexoxypropyl)-3-methylbenzamide
CID 139747582
2,3-dihexyl-4-methylbenzamide
CID 154326325
2-heptoxy-3-methylbenzoic acid
CID 54560597
dodecyl 2-methylbenzenecarboperoxoate
CID 174623271
1,2-dihexyl-3-methylbenzene
CID 15920121
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
tridecyl 2-methylbenzoate
CID 530568

Frequently Asked Questions

What is the IUPAC name of nitroso 3-methyl-2-octylbenzoate?
The IUPAC name of nitroso 3-methyl-2-octylbenzoate (CID 174730391) is nitroso 3-methyl-2-octylbenzoate.
What is the SMILES notation for nitroso 3-methyl-2-octylbenzoate?
The canonical SMILES for nitroso 3-methyl-2-octylbenzoate is CCCCCCCCc1c(C)cccc1C(=O)ON=O.
What is the InChIKey of nitroso 3-methyl-2-octylbenzoate?
The InChIKey is HXWMDKGRJPBUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-3-4-5-6-7-8-11-14-13(2)10-9-12-15(14)16(18)20-17-19/h9-10,12H,3-8,11H2,1-2H3.
What are the key properties of nitroso 3-methyl-2-octylbenzoate?
nitroso 3-methyl-2-octylbenzoate has a molecular weight of 277.36 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 3-methyl-2-octylbenzoate is sourced from PubChem (CID 174730391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).