1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol

C11H14ClNO4 — CID 114496058

IUPAC1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol
SMILESCCC(C)(O)COc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H14ClNO4/c1-3-11(2,14)7-17-8-4-5-10(13(15)16)9(12)6-8/h4-6,14H,3,7H2,1-2H3
InChIKeyRFQBVJBCNLQYNR-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.79
Rot. Bonds5

About 1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol

1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol (PubChem CID 114496058) has the molecular formula C11H14ClNO4 and a molecular weight of 259.69 g/mol. Its IUPAC name is 1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol
PubChem CID114496058
Molecular FormulaC11H14ClNO4
Molecular Weight259.69 g/mol
Exact Mass259.06
IUPAC Name1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol
SMILESCCC(C)(O)COc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H14ClNO4/c1-3-11(2,14)7-17-8-4-5-10(13(15)16)9(12)6-8/h4-6,14H,3,7H2,1-2H3
InChIKeyRFQBVJBCNLQYNR-UHFFFAOYSA-N
XLogP2.79
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol?
The IUPAC name of 1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol (CID 114496058) is 1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol.
What is the SMILES notation for 1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol?
The canonical SMILES for 1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol is CCC(C)(O)COc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol?
The InChIKey is RFQBVJBCNLQYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO4/c1-3-11(2,14)7-17-8-4-5-10(13(15)16)9(12)6-8/h4-6,14H,3,7H2,1-2H3.
What are the key properties of 1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol?
1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol has a molecular weight of 259.69 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol is sourced from PubChem (CID 114496058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).