1,3,5-trinitro-2-(4-phenylbutoxy)benzene

C16H15N3O7 — CID 175210852

IUPAC1,3,5-trinitro-2-(4-phenylbutoxy)benzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(OCCCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O7/c20-17(21)13-10-14(18(22)23)16(15(11-13)19(24)25)26-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2
InChIKeyAFLACODEHSUDJP-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.81
Rot. Bonds9

About 1,3,5-trinitro-2-(4-phenylbutoxy)benzene

1,3,5-trinitro-2-(4-phenylbutoxy)benzene (PubChem CID 175210852) has the molecular formula C16H15N3O7 and a molecular weight of 361.31 g/mol. Its IUPAC name is 1,3,5-trinitro-2-(4-phenylbutoxy)benzene.

Molecular Properties

Compound Name1,3,5-trinitro-2-(4-phenylbutoxy)benzene
PubChem CID175210852
Molecular FormulaC16H15N3O7
Molecular Weight361.31 g/mol
Exact Mass361.09
IUPAC Name1,3,5-trinitro-2-(4-phenylbutoxy)benzene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(OCCCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O7/c20-17(21)13-10-14(18(22)23)16(15(11-13)19(24)25)26-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2
InChIKeyAFLACODEHSUDJP-UHFFFAOYSA-N
XLogP3.81
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.81
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

2-butoxy-1,3,5-trinitrobenzene
CID 13463049
N,N-dimethyl-5-phenylpentan-1-amine;2,4,6-trinitrophenol
CID 71389972
2-nitro-5-(3-phenylpropoxy)aniline
CID 106752038
2,4-dinitro-N-(4-phenylbutyl)benzamide
CID 5161239
4-phenylbutyl 2-hydroxy-5-nitrobenzoate
CID 11723207
2-nitro-5-(3-phenylpropoxy)benzonitrile
CID 115501528
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
3-[3-naphthalen-2-yl-5-nitro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 68826828
1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
CID 140975215
[2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate
CID 2749383
N,N-dibenzyl-2-phenylethanamine;2,4,6-trinitrophenol
CID 44888021
3,5-dinitro-2-[2-(4-phenylmethoxyphenyl)ethoxy]pyridine
CID 139617790

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trinitro-2-(4-phenylbutoxy)benzene?
The IUPAC name of 1,3,5-trinitro-2-(4-phenylbutoxy)benzene (CID 175210852) is 1,3,5-trinitro-2-(4-phenylbutoxy)benzene.
What is the SMILES notation for 1,3,5-trinitro-2-(4-phenylbutoxy)benzene?
The canonical SMILES for 1,3,5-trinitro-2-(4-phenylbutoxy)benzene is O=[N+]([O-])c1cc([N+](=O)[O-])c(OCCCCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1,3,5-trinitro-2-(4-phenylbutoxy)benzene?
The InChIKey is AFLACODEHSUDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O7/c20-17(21)13-10-14(18(22)23)16(15(11-13)19(24)25)26-9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2.
What are the key properties of 1,3,5-trinitro-2-(4-phenylbutoxy)benzene?
1,3,5-trinitro-2-(4-phenylbutoxy)benzene has a molecular weight of 361.31 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trinitro-2-(4-phenylbutoxy)benzene is sourced from PubChem (CID 175210852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).