3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol

C10H11Cl2NO4 — CID 107501296

IUPAC3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol
SMILESCC(O)C(C)Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11Cl2NO4/c1-5(14)6(2)17-10-4-8(12)7(11)3-9(10)13(15)16/h3-6,14H,1-2H3
InChIKeyROAPGORJEGVJSS-UHFFFAOYSA-N
MW280.11 g/mol
LogP3.05
Rot. Bonds4

About 3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol

3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol (PubChem CID 107501296) has the molecular formula C10H11Cl2NO4 and a molecular weight of 280.11 g/mol. Its IUPAC name is 3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol.

Molecular Properties

Compound Name3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol
PubChem CID107501296
Molecular FormulaC10H11Cl2NO4
Molecular Weight280.11 g/mol
Exact Mass279.01
IUPAC Name3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol
SMILESCC(O)C(C)Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11Cl2NO4/c1-5(14)6(2)17-10-4-8(12)7(11)3-9(10)13(15)16/h3-6,14H,1-2H3
InChIKeyROAPGORJEGVJSS-UHFFFAOYSA-N
XLogP3.05
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 53.05
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

2-(4,5-dichloro-2-nitrophenoxy)propanenitrile
CID 107499788
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653
2-(4,5-dichloro-2-nitrophenoxy)butanehydrazide
CID 107501714
methyl 2-(4,5-dichloro-2-nitrophenoxy)hexanoate
CID 107499202
1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
3-(4-bromo-2,5-dichlorophenoxy)butan-2-ol
CID 106704198
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol
CID 104890180
2-chloro-4-(2-methylpropoxy)-5-nitrobenzamide
CID 112756919
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217
2-(2-chloro-4-methoxy-5-nitrophenyl)acetic acid
CID 171002675
methyl 2-chloro-5-nitro-4-octan-2-yloxybenzoate
CID 57191657

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol?
The IUPAC name of 3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol (CID 107501296) is 3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol.
What is the SMILES notation for 3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol?
The canonical SMILES for 3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol is CC(O)C(C)Oc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol?
The InChIKey is ROAPGORJEGVJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO4/c1-5(14)6(2)17-10-4-8(12)7(11)3-9(10)13(15)16/h3-6,14H,1-2H3.
What are the key properties of 3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol?
3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol has a molecular weight of 280.11 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dichloro-2-nitrophenoxy)butan-2-ol is sourced from PubChem (CID 107501296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).