2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite

C16H23Cl2NO5 — CID 174751806

IUPAC2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite
SMILESCCCCCCC(C)ON=O.O=C(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2O3.C8H17NO2/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-3-4-5-6-7-8(2)11-9-10/h1-3H,4H2,(H,11,12);8H,3-7H2,1-2H3
InChIKeyVGVBLCYMXCGBDF-UHFFFAOYSA-N
MW380.27 g/mol
LogP5.50
Rot. Bonds10

About 2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite

2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite (PubChem CID 174751806) has the molecular formula C16H23Cl2NO5 and a molecular weight of 380.27 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite
PubChem CID174751806
Molecular FormulaC16H23Cl2NO5
Molecular Weight380.27 g/mol
Exact Mass379.10
IUPAC Name2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite
SMILESCCCCCCC(C)ON=O.O=C(O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C8H6Cl2O3.C8H17NO2/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-3-4-5-6-7-8(2)11-9-10/h1-3H,4H2,(H,11,12);8H,3-7H2,1-2H3
InChIKeyVGVBLCYMXCGBDF-UHFFFAOYSA-N
XLogP5.50
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.27
LogP ≤ 55.50
H-Bond Donors ≤ 51
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

sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
2-(2,4-dichlorophenoxy)acetic acid;6-methylheptyl 3-(2,4-dichlorophenoxy)propanoate
CID 67858556
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride
CID 70523873
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70569666
3,5-dimethylbenzoic acid;octan-2-yl nitrite
CID 160913925

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite?
The IUPAC name of 2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite (CID 174751806) is 2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite?
The canonical SMILES for 2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite is CCCCCCC(C)ON=O.O=C(O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite?
The InChIKey is VGVBLCYMXCGBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O3.C8H17NO2/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-3-4-5-6-7-8(2)11-9-10/h1-3H,4H2,(H,11,12);8H,3-7H2,1-2H3.
What are the key properties of 2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite?
2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite has a molecular weight of 380.27 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite is sourced from PubChem (CID 174751806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).