(3-methyl-1-nitrohexan-2-yl) acetate

C9H17NO4 — CID 59526463

IUPAC(3-methyl-1-nitrohexan-2-yl) acetate
SMILESCCCC(C)C(C[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C9H17NO4/c1-4-5-7(2)9(6-10(12)13)14-8(3)11/h7,9H,4-6H2,1-3H3
InChIKeyXGVAKWMSHGWCJB-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.63
Rot. Bonds6

About (3-methyl-1-nitrohexan-2-yl) acetate

(3-methyl-1-nitrohexan-2-yl) acetate (PubChem CID 59526463) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3-methyl-1-nitrohexan-2-yl) acetate.

Molecular Properties

Compound Name(3-methyl-1-nitrohexan-2-yl) acetate
PubChem CID59526463
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(3-methyl-1-nitrohexan-2-yl) acetate
SMILESCCCC(C)C(C[N+](=O)[O-])OC(C)=O
InChIInChI=1S/C9H17NO4/c1-4-5-7(2)9(6-10(12)13)14-8(3)11/h7,9H,4-6H2,1-3H3
InChIKeyXGVAKWMSHGWCJB-UHFFFAOYSA-N
XLogP1.63
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.63
H-Bond Donors ≤ 50
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'}

Analyze (3-methyl-1-nitrohexan-2-yl) acetate 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 (3-methyl-1-nitrohexan-2-yl) acetate?
The IUPAC name of (3-methyl-1-nitrohexan-2-yl) acetate (CID 59526463) is (3-methyl-1-nitrohexan-2-yl) acetate.
What is the SMILES notation for (3-methyl-1-nitrohexan-2-yl) acetate?
The canonical SMILES for (3-methyl-1-nitrohexan-2-yl) acetate is CCCC(C)C(C[N+](=O)[O-])OC(C)=O.
What is the InChIKey of (3-methyl-1-nitrohexan-2-yl) acetate?
The InChIKey is XGVAKWMSHGWCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-5-7(2)9(6-10(12)13)14-8(3)11/h7,9H,4-6H2,1-3H3.
What are the key properties of (3-methyl-1-nitrohexan-2-yl) acetate?
(3-methyl-1-nitrohexan-2-yl) acetate has a molecular weight of 203.24 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-nitrohexan-2-yl) acetate is sourced from PubChem (CID 59526463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).