(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate

C15H18N2O6 — CID 10234

IUPAC(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C
InChIInChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3
InChIKeyZRDUSMYWDRPZRM-UHFFFAOYSA-N
MW322.32 g/mol
LogP3.89
Rot. Bonds6

About (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate

(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate (PubChem CID 10234) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate
PubChem CID10234
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C
InChIInChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3
InChIKeyZRDUSMYWDRPZRM-UHFFFAOYSA-N
XLogP3.89
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate 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 (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate?
The IUPAC name of (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate (CID 10234) is (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate.
What is the SMILES notation for (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate?
The canonical SMILES for (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate is CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C.
What is the InChIKey of (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate?
The InChIKey is ZRDUSMYWDRPZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3.
What are the key properties of (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate?
(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate has a molecular weight of 322.32 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate is sourced from PubChem (CID 10234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).