4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine

C9H8Cl4N6O5 — CID 17065397

IUPAC4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine
SMILESO=[N+]([O-])C(Cl)(Cl)c1nc(N2CCOCC2)nc(C(Cl)(Cl)[N+](=O)[O-])n1
InChIInChI=1S/C9H8Cl4N6O5/c10-8(11,18(20)21)5-14-6(9(12,13)19(22)23)16-7(15-5)17-1-3-24-4-2-17/h1-4H2
InChIKeyGIGPSBSAMYUVHS-UHFFFAOYSA-N
MW422.01 g/mol
LogP1.44
Rot. Bonds5

About 4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine

4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine (PubChem CID 17065397) has the molecular formula C9H8Cl4N6O5 and a molecular weight of 422.01 g/mol. Its IUPAC name is 4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine
PubChem CID17065397
Molecular FormulaC9H8Cl4N6O5
Molecular Weight422.01 g/mol
Exact Mass419.93
IUPAC Name4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine
SMILESO=[N+]([O-])C(Cl)(Cl)c1nc(N2CCOCC2)nc(C(Cl)(Cl)[N+](=O)[O-])n1
InChIInChI=1S/C9H8Cl4N6O5/c10-8(11,18(20)21)5-14-6(9(12,13)19(22)23)16-7(15-5)17-1-3-24-4-2-17/h1-4H2
InChIKeyGIGPSBSAMYUVHS-UHFFFAOYSA-N
XLogP1.44
TPSA137.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.01
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine?
The IUPAC name of 4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine (CID 17065397) is 4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine.
What is the SMILES notation for 4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine?
The canonical SMILES for 4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine is O=[N+]([O-])C(Cl)(Cl)c1nc(N2CCOCC2)nc(C(Cl)(Cl)[N+](=O)[O-])n1.
What is the InChIKey of 4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine?
The InChIKey is GIGPSBSAMYUVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl4N6O5/c10-8(11,18(20)21)5-14-6(9(12,13)19(22)23)16-7(15-5)17-1-3-24-4-2-17/h1-4H2.
What are the key properties of 4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine?
4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine has a molecular weight of 422.01 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis[dichloro(nitro)methyl]-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 17065397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).