2-butoxy-1,3,5-trinitrobenzene

C10H11N3O7 — CID 13463049

IUPAC2-butoxy-1,3,5-trinitrobenzene
SMILESCCCCOc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O7/c1-2-3-4-20-10-8(12(16)17)5-7(11(14)15)6-9(10)13(18)19/h5-6H,2-4H2,1H3
InChIKeyVTONLVQOOKHXRT-UHFFFAOYSA-N
MW285.21 g/mol
LogP2.59
Rot. Bonds7

About 2-butoxy-1,3,5-trinitrobenzene

2-butoxy-1,3,5-trinitrobenzene (PubChem CID 13463049) has the molecular formula C10H11N3O7 and a molecular weight of 285.21 g/mol. Its IUPAC name is 2-butoxy-1,3,5-trinitrobenzene.

Molecular Properties

Compound Name2-butoxy-1,3,5-trinitrobenzene
PubChem CID13463049
Molecular FormulaC10H11N3O7
Molecular Weight285.21 g/mol
Exact Mass285.06
IUPAC Name2-butoxy-1,3,5-trinitrobenzene
SMILESCCCCOc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O7/c1-2-3-4-20-10-8(12(16)17)5-7(11(14)15)6-9(10)13(18)19/h5-6H,2-4H2,1H3
InChIKeyVTONLVQOOKHXRT-UHFFFAOYSA-N
XLogP2.59
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one
CID 166440012
1,3,5-trinitro-2-(4-phenylbutoxy)benzene
CID 175210852
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
1-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
1,3-dibutoxy-2-fluoro-4-methyl-5-nitrobenzene
CID 174611948
2-ethoxy-3,5-dinitrobenzonitrile
CID 4527967
11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol
CID 11535184
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
1,2-dibutoxy-3-fluoro-4-nitrobenzene
CID 174682537
1-nitro-4-octadecoxybenzene
CID 4258205
2,3,6,7,10,11-hexabutoxy-1,5,9-trinitrotriphenylene
CID 100951753
tetrabutylazanium;2,4,6-trinitrophenol
CID 88714512

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1,3,5-trinitrobenzene?
The IUPAC name of 2-butoxy-1,3,5-trinitrobenzene (CID 13463049) is 2-butoxy-1,3,5-trinitrobenzene.
What is the SMILES notation for 2-butoxy-1,3,5-trinitrobenzene?
The canonical SMILES for 2-butoxy-1,3,5-trinitrobenzene is CCCCOc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-butoxy-1,3,5-trinitrobenzene?
The InChIKey is VTONLVQOOKHXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O7/c1-2-3-4-20-10-8(12(16)17)5-7(11(14)15)6-9(10)13(18)19/h5-6H,2-4H2,1H3.
What are the key properties of 2-butoxy-1,3,5-trinitrobenzene?
2-butoxy-1,3,5-trinitrobenzene has a molecular weight of 285.21 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1,3,5-trinitrobenzene is sourced from PubChem (CID 13463049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).