3-nitropentan-2-yl 2-bromoacetate

C7H12BrNO4 — CID 154282628

IUPAC3-nitropentan-2-yl 2-bromoacetate
SMILESCCC(C(C)OC(=O)CBr)[N+](=O)[O-]
InChIInChI=1S/C7H12BrNO4/c1-3-6(9(11)12)5(2)13-7(10)4-8/h5-6H,3-4H2,1-2H3
InChIKeyDRVPOBPOXBCDMS-UHFFFAOYSA-N
MW254.08 g/mol
LogP1.37
Rot. Bonds5

About 3-nitropentan-2-yl 2-bromoacetate

3-nitropentan-2-yl 2-bromoacetate (PubChem CID 154282628) has the molecular formula C7H12BrNO4 and a molecular weight of 254.08 g/mol. Its IUPAC name is 3-nitropentan-2-yl 2-bromoacetate.

Molecular Properties

Compound Name3-nitropentan-2-yl 2-bromoacetate
PubChem CID154282628
Molecular FormulaC7H12BrNO4
Molecular Weight254.08 g/mol
Exact Mass252.99
IUPAC Name3-nitropentan-2-yl 2-bromoacetate
SMILESCCC(C(C)OC(=O)CBr)[N+](=O)[O-]
InChIInChI=1S/C7H12BrNO4/c1-3-6(9(11)12)5(2)13-7(10)4-8/h5-6H,3-4H2,1-2H3
InChIKeyDRVPOBPOXBCDMS-UHFFFAOYSA-N
XLogP1.37
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 3-nitropentan-2-yl 2-bromoacetate?
The IUPAC name of 3-nitropentan-2-yl 2-bromoacetate (CID 154282628) is 3-nitropentan-2-yl 2-bromoacetate.
What is the SMILES notation for 3-nitropentan-2-yl 2-bromoacetate?
The canonical SMILES for 3-nitropentan-2-yl 2-bromoacetate is CCC(C(C)OC(=O)CBr)[N+](=O)[O-].
What is the InChIKey of 3-nitropentan-2-yl 2-bromoacetate?
The InChIKey is DRVPOBPOXBCDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO4/c1-3-6(9(11)12)5(2)13-7(10)4-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-nitropentan-2-yl 2-bromoacetate?
3-nitropentan-2-yl 2-bromoacetate has a molecular weight of 254.08 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitropentan-2-yl 2-bromoacetate is sourced from PubChem (CID 154282628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).