nitroso 3-(dimethylamino)-2-octylbenzoate

C17H26N2O3 — CID 174818914

IUPACnitroso 3-(dimethylamino)-2-octylbenzoate
SMILESCCCCCCCCc1c(C(=O)ON=O)cccc1N(C)C
InChIInChI=1S/C17H26N2O3/c1-4-5-6-7-8-9-11-14-15(17(20)22-18-21)12-10-13-16(14)19(2)3/h10,12-13H,4-9,11H2,1-3H3
InChIKeyYPNMPBNLAMXJNS-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.49
Rot. Bonds10

About nitroso 3-(dimethylamino)-2-octylbenzoate

nitroso 3-(dimethylamino)-2-octylbenzoate (PubChem CID 174818914) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is nitroso 3-(dimethylamino)-2-octylbenzoate.

Molecular Properties

Compound Namenitroso 3-(dimethylamino)-2-octylbenzoate
PubChem CID174818914
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Namenitroso 3-(dimethylamino)-2-octylbenzoate
SMILESCCCCCCCCc1c(C(=O)ON=O)cccc1N(C)C
InChIInChI=1S/C17H26N2O3/c1-4-5-6-7-8-9-11-14-15(17(20)22-18-21)12-10-13-16(14)19(2)3/h10,12-13H,4-9,11H2,1-3H3
InChIKeyYPNMPBNLAMXJNS-UHFFFAOYSA-N
XLogP4.49
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methyl-2-octylbenzoate
CID 174730391
dipentyl 2-pentylbenzene-1,3-dicarboxylate
CID 175289012
azane;ethyl 2-(dimethylamino)benzoate
CID 70426390
2-(3-carbamoyl-2-pentylphenoxy)acetic acid
CID 174675490
2-[(9Z,12Z)-octadeca-9,12-dienyl]benzene-1,3-dicarboxamide
CID 175126140
sodium 3-carboxy-2-heptylphenolate
CID 101311071
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-di(icosyl)terephthalic acid
CID 89482295
2-heptyl-N,N-dimethylaniline
CID 69464807
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2-dodecyl-3-nitrobenzamide
CID 151255617

Frequently Asked Questions

What is the IUPAC name of nitroso 3-(dimethylamino)-2-octylbenzoate?
The IUPAC name of nitroso 3-(dimethylamino)-2-octylbenzoate (CID 174818914) is nitroso 3-(dimethylamino)-2-octylbenzoate.
What is the SMILES notation for nitroso 3-(dimethylamino)-2-octylbenzoate?
The canonical SMILES for nitroso 3-(dimethylamino)-2-octylbenzoate is CCCCCCCCc1c(C(=O)ON=O)cccc1N(C)C.
What is the InChIKey of nitroso 3-(dimethylamino)-2-octylbenzoate?
The InChIKey is YPNMPBNLAMXJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-5-6-7-8-9-11-14-15(17(20)22-18-21)12-10-13-16(14)19(2)3/h10,12-13H,4-9,11H2,1-3H3.
What are the key properties of nitroso 3-(dimethylamino)-2-octylbenzoate?
nitroso 3-(dimethylamino)-2-octylbenzoate has a molecular weight of 306.41 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 3-(dimethylamino)-2-octylbenzoate is sourced from PubChem (CID 174818914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).