butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)

C18H26N2O8 — CID 174268515

IUPACbutane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CCCC.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O4.2C4H6O2.C4H10/c9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-3(2)4(5)6;1-3-4-2/h1-4H;2*1H2,2H3,(H,5,6);3-4H2,1-2H3
InChIKeyNNAWEXOSKRETSK-UHFFFAOYSA-N
MW398.41 g/mol
LogP4.60
Rot. Bonds5

About butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)

butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid) (PubChem CID 174268515) has the molecular formula C18H26N2O8 and a molecular weight of 398.41 g/mol. Its IUPAC name is butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid).

Molecular Properties

Compound Namebutane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)
PubChem CID174268515
Molecular FormulaC18H26N2O8
Molecular Weight398.41 g/mol
Exact Mass398.17
IUPAC Namebutane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CCCC.O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C6H4N2O4.2C4H6O2.C4H10/c9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-3(2)4(5)6;1-3-4-2/h1-4H;2*1H2,2H3,(H,5,6);3-4H2,1-2H3
InChIKeyNNAWEXOSKRETSK-UHFFFAOYSA-N
XLogP4.60
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
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'}

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Related Compounds

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CID 12600881
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CID 11413099
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1-(3-nitrophenyl)hexan-1-one
CID 12026868
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CID 67066663
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CID 142103484
1-nitro-3-[(4Z,6Z)-7-(3-nitrophenyl)-5,6-dipropyldeca-4,6-dien-4-yl]benzene
CID 11648366
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CID 174634067

Frequently Asked Questions

What is the IUPAC name of butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)?
The IUPAC name of butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid) (CID 174268515) is butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid).
What is the SMILES notation for butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)?
The canonical SMILES for butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid) is C=C(C)C(=O)O.C=C(C)C(=O)O.CCCC.O=[N+]([O-])c1cccc([N+](=O)[O-])c1.
What is the InChIKey of butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)?
The InChIKey is NNAWEXOSKRETSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4.2C4H6O2.C4H10/c9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-3(2)4(5)6;1-3-4-2/h1-4H;2*1H2,2H3,(H,5,6);3-4H2,1-2H3.
What are the key properties of butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)?
butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid) has a molecular weight of 398.41 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid) is sourced from PubChem (CID 174268515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).