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

C15H19KN2O6 — CID 174663489

IUPACpotassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C.[H-].[K+]
InChIInChI=1S/C15H18N2O6.K.H/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;;/q;+1;-1
InChIKeyBLEGQZGTTMOUPY-UHFFFAOYSA-N
MW362.42 g/mol
LogP1.00
Rot. Bonds6

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

potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride (PubChem CID 174663489) has the molecular formula C15H19KN2O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride.

Molecular Properties

Compound Namepotassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride
PubChem CID174663489
Molecular FormulaC15H19KN2O6
Molecular Weight362.42 g/mol
Exact Mass362.09
IUPAC Namepotassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C.[H-].[K+]
InChIInChI=1S/C15H18N2O6.K.H/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;;/q;+1;-1
InChIKeyBLEGQZGTTMOUPY-UHFFFAOYSA-N
XLogP1.00
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 51.00
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'}

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Related Compounds

(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate
CID 87992408
CID 174896989
CID 174896989
(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;N-butyl-N-ethyl-4-methyl-2,6-dinitroaniline
CID 158867482
(2,4-dinitro-6-octan-2-ylphenoxy)methanethioic S-acid
CID 88745084
sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate
CID 159722528
CID 6330405
CID 6330405
bis[2-(2-butan-2-yl-4,6-dinitrophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate
CID 88825730
2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol
CID 57252853
2-(2-butan-2-yl-4,6-dinitrophenyl)-3-methylbut-2-enoic acid;2-(2-butan-2-yl-4,6-dinitrophenyl)propan-2-yl hydrogen carbonate
CID 160544072
(2-methyl-4-nitro-6-octan-2-ylphenyl) (E)-but-2-enoate
CID 22954278
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833

Frequently Asked Questions

What is the IUPAC name of potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride?
The IUPAC name of potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride (CID 174663489) is potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride.
What is the SMILES notation for potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride?
The canonical SMILES for potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride is CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C.[H-].[K+].
What is the InChIKey of potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride?
The InChIKey is BLEGQZGTTMOUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6.K.H/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;;/q;+1;-1.
What are the key properties of potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride?
potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride has a molecular weight of 362.42 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride is sourced from PubChem (CID 174663489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).