sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate

C17H17N2NaO7 — CID 159722528

IUPACsodium;2-butan-2-yl-4,6-dinitrophenol;benzoate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.O=C([O-])c1ccccc1.[Na+]
InChIInChI=1S/C10H12N2O5.C7H6O2.Na/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;8-7(9)6-4-2-1-3-5-6;/h4-6,13H,3H2,1-2H3;1-5H,(H,8,9);/q;;+1/p-1
InChIKeyYCNUBXCPZMIAHA-UHFFFAOYSA-M
MW384.32 g/mol
LogP-0.22
Rot. Bonds5

About sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate

sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate (PubChem CID 159722528) has the molecular formula C17H17N2NaO7 and a molecular weight of 384.32 g/mol. Its IUPAC name is sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate.

Molecular Properties

Compound Namesodium;2-butan-2-yl-4,6-dinitrophenol;benzoate
PubChem CID159722528
Molecular FormulaC17H17N2NaO7
Molecular Weight384.32 g/mol
Exact Mass384.09
IUPAC Namesodium;2-butan-2-yl-4,6-dinitrophenol;benzoate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.O=C([O-])c1ccccc1.[Na+]
InChIInChI=1S/C10H12N2O5.C7H6O2.Na/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;8-7(9)6-4-2-1-3-5-6;/h4-6,13H,3H2,1-2H3;1-5H,(H,8,9);/q;;+1/p-1
InChIKeyYCNUBXCPZMIAHA-UHFFFAOYSA-M
XLogP-0.22
TPSA146.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 6330405
CID 6330405
2,6-di(butan-2-yl)-4-(2,4-dinitrophenyl)phenol
CID 57252853
2,6-di(butan-2-yl)-4-(2-nitrophenyl)phenol
CID 56975046
CID 174896989
CID 174896989
2-butan-2-yl-4,6-dinitrophenol;2,6-dibromo-4-[(E)-(2,4-dinitrophenoxy)iminomethyl]phenol
CID 155099151
N-ethylaniline;2,4,6-trinitrophenol
CID 121004377
2-nitro-6-pentan-3-ylphenol
CID 528951
2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137084935
potassium;(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate;hydride
CID 174663489
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 959772
benzyl(diethyl)sulfanium;2,4,6-trinitrophenol
CID 154879280
N-ethyl-N-propan-2-ylpropan-2-amine;2,4,6-trinitrophenol
CID 19795399

Frequently Asked Questions

What is the IUPAC name of sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate?
The IUPAC name of sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate (CID 159722528) is sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate.
What is the SMILES notation for sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate?
The canonical SMILES for sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate is CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.O=C([O-])c1ccccc1.[Na+].
What is the InChIKey of sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate?
The InChIKey is YCNUBXCPZMIAHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12N2O5.C7H6O2.Na/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;8-7(9)6-4-2-1-3-5-6;/h4-6,13H,3H2,1-2H3;1-5H,(H,8,9);/q;;+1/p-1.
What are the key properties of sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate?
sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate has a molecular weight of 384.32 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-butan-2-yl-4,6-dinitrophenol;benzoate is sourced from PubChem (CID 159722528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).