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

C29H36N4O13 — CID 87992408

IUPAC(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C.CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C
InChIInChI=1S/C15H18N2O6.C14H18N2O7/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3;1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-8,10H,5H2,1-4H3;6-9H,5H2,1-4H3
InChIKeyNNVGGUVEJUFDGO-UHFFFAOYSA-N
MW648.62 g/mol
LogP7.83
Rot. Bonds12

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

(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate (PubChem CID 87992408) has the molecular formula C29H36N4O13 and a molecular weight of 648.62 g/mol. Its IUPAC name is (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate.

Molecular Properties

Compound Name(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate
PubChem CID87992408
Molecular FormulaC29H36N4O13
Molecular Weight648.62 g/mol
Exact Mass648.23
IUPAC Name(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C.CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C
InChIInChI=1S/C15H18N2O6.C14H18N2O7/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3;1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-8,10H,5H2,1-4H3;6-9H,5H2,1-4H3
InChIKeyNNVGGUVEJUFDGO-UHFFFAOYSA-N
XLogP7.83
TPSA234.39 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.62
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate?
The IUPAC name of (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate (CID 87992408) is (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate.
What is the SMILES notation for (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate?
The canonical SMILES for (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate is CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C.CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C.
What is the InChIKey of (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate?
The InChIKey is NNVGGUVEJUFDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6.C14H18N2O7/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3;1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-8,10H,5H2,1-4H3;6-9H,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) propan-2-yl carbonate?
(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate has a molecular weight of 648.62 g/mol, XLogP of 7.83, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate is sourced from PubChem (CID 87992408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).