3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol

C12H16ClNO4 — CID 103931748

IUPAC3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO4/c1-3-12(15,4-2)8-18-11-9(13)6-5-7-10(11)14(16)17/h5-7,15H,3-4,8H2,1-2H3
InChIKeyQPKNUDWIGKGBDR-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.18
Rot. Bonds6

About 3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol

3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol (PubChem CID 103931748) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol
PubChem CID103931748
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol
SMILESCCC(O)(CC)COc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClNO4/c1-3-12(15,4-2)8-18-11-9(13)6-5-7-10(11)14(16)17/h5-7,15H,3-4,8H2,1-2H3
InChIKeyQPKNUDWIGKGBDR-UHFFFAOYSA-N
XLogP3.18
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
1-(2-chloro-6-nitrophenoxy)propan-2-one
CID 103764387
1-(2-chloro-6-nitrophenoxy)-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 107716495
3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol
CID 114494489
1-(2-chloro-6-nitrophenoxy)-3-methylpentan-2-one
CID 103864101
methyl 2-amino-3-(2-chloro-6-nitrophenoxy)-2-cyclopropylpropanoate
CID 107718375
1-(2-fluoro-6-nitrophenoxy)-2-methylbutan-2-ol
CID 114496129
3-(2-chloro-6-nitrophenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 107718559
2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
CID 107718459
1-(2-fluoro-6-nitrophenoxy)-2-methylpropan-2-ol
CID 104832228
2-(2-azidoethoxy)-1-chloro-3-nitrobenzene
CID 107718111
4-(2-chloro-6-nitrophenoxy)-2-(ethylamino)-2-methylbutanamide
CID 107718607

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol?
The IUPAC name of 3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol (CID 103931748) is 3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol?
The canonical SMILES for 3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol is CCC(O)(CC)COc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol?
The InChIKey is QPKNUDWIGKGBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-3-12(15,4-2)8-18-11-9(13)6-5-7-10(11)14(16)17/h5-7,15H,3-4,8H2,1-2H3.
What are the key properties of 3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol?
3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol has a molecular weight of 273.72 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol is sourced from PubChem (CID 103931748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).