ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate

C10H16BrNO5 — CID 10662702

IUPACethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate
SMILESCCOC(=O)C(C(C)C(Br)C(=O)CC)[N+](=O)[O-]
InChIInChI=1S/C10H16BrNO5/c1-4-7(13)8(11)6(3)9(12(15)16)10(14)17-5-2/h6,8-9H,4-5H2,1-3H3
InChIKeyZVINUHCXBCKAKS-UHFFFAOYSA-N
MW310.14 g/mol
LogP1.57
Rot. Bonds7

About ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate

ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate (PubChem CID 10662702) has the molecular formula C10H16BrNO5 and a molecular weight of 310.14 g/mol. Its IUPAC name is ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate.

Molecular Properties

Compound Nameethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate
PubChem CID10662702
Molecular FormulaC10H16BrNO5
Molecular Weight310.14 g/mol
Exact Mass309.02
IUPAC Nameethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate
SMILESCCOC(=O)C(C(C)C(Br)C(=O)CC)[N+](=O)[O-]
InChIInChI=1S/C10H16BrNO5/c1-4-7(13)8(11)6(3)9(12(15)16)10(14)17-5-2/h6,8-9H,4-5H2,1-3H3
InChIKeyZVINUHCXBCKAKS-UHFFFAOYSA-N
XLogP1.57
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate?
The IUPAC name of ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate (CID 10662702) is ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate.
What is the SMILES notation for ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate?
The canonical SMILES for ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate is CCOC(=O)C(C(C)C(Br)C(=O)CC)[N+](=O)[O-].
What is the InChIKey of ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate?
The InChIKey is ZVINUHCXBCKAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO5/c1-4-7(13)8(11)6(3)9(12(15)16)10(14)17-5-2/h6,8-9H,4-5H2,1-3H3.
What are the key properties of ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate?
ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate has a molecular weight of 310.14 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-methyl-2-nitro-5-oxoheptanoate is sourced from PubChem (CID 10662702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).