2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine

C12H18BrN5O5 — CID 142765250

IUPAC2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine
SMILESCCCCCCCCOc1ncnc(C(Br)([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C12H18BrN5O5/c1-2-3-4-5-6-7-8-23-11-15-9-14-10(16-11)12(13,17(19)20)18(21)22/h9H,2-8H2,1H3
InChIKeyRKYLRFZNJNYFND-UHFFFAOYSA-N
MW392.21 g/mol
LogP2.67
Rot. Bonds11

About 2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine

2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine (PubChem CID 142765250) has the molecular formula C12H18BrN5O5 and a molecular weight of 392.21 g/mol. Its IUPAC name is 2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine.

Molecular Properties

Compound Name2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine
PubChem CID142765250
Molecular FormulaC12H18BrN5O5
Molecular Weight392.21 g/mol
Exact Mass391.05
IUPAC Name2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine
SMILESCCCCCCCCOc1ncnc(C(Br)([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C12H18BrN5O5/c1-2-3-4-5-6-7-8-23-11-15-9-14-10(16-11)12(13,17(19)20)18(21)22/h9H,2-8H2,1H3
InChIKeyRKYLRFZNJNYFND-UHFFFAOYSA-N
XLogP2.67
TPSA134.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-decoxy-4-prop-2-enoxy-1,3,5-triazine
CID 175353487
2-pentoxy-1,3,5-triazine
CID 68953481
2-hexadecoxy-4-phenylmethoxy-1,3,5-triazine
CID 150774956
4-chloro-6-heptoxy-5-nitropyrimidine
CID 62101502
6-heptoxy-N-methyl-5-nitropyrimidin-4-amine
CID 80861777
2-chloro-4,6-dioctadecoxy-1,3,5-triazine
CID 14236381
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
2-dodecoxypyrimidine-5-carboxylic acid
CID 19979019
1-nitro-4-octadecoxybenzene
CID 4258205
2-nitro-1,3-dioctoxybenzene
CID 537243
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603
3-decoxy-2-nitropyridine
CID 152620226

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine?
The IUPAC name of 2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine (CID 142765250) is 2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine.
What is the SMILES notation for 2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine?
The canonical SMILES for 2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine is CCCCCCCCOc1ncnc(C(Br)([N+](=O)[O-])[N+](=O)[O-])n1.
What is the InChIKey of 2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine?
The InChIKey is RKYLRFZNJNYFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN5O5/c1-2-3-4-5-6-7-8-23-11-15-9-14-10(16-11)12(13,17(19)20)18(21)22/h9H,2-8H2,1H3.
What are the key properties of 2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine?
2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine has a molecular weight of 392.21 g/mol, XLogP of 2.67, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(dinitro)methyl]-4-octoxy-1,3,5-triazine is sourced from PubChem (CID 142765250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).