N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide

C10H12BrN5O3 — CID 87082581

IUPACN-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCN1COCN(Cc2ccc(Br)nc2)C1=N[N+](=O)[O-]
InChIInChI=1S/C10H12BrN5O3/c1-14-6-19-7-15(10(14)13-16(17)18)5-8-2-3-9(11)12-4-8/h2-4H,5-7H2,1H3
InChIKeyXGJKHKQDQNMLOE-UHFFFAOYSA-N
MW330.14 g/mol
LogP1.07
Rot. Bonds3

About N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide

N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide (PubChem CID 87082581) has the molecular formula C10H12BrN5O3 and a molecular weight of 330.14 g/mol. Its IUPAC name is N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide.

Molecular Properties

Compound NameN-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
PubChem CID87082581
Molecular FormulaC10H12BrN5O3
Molecular Weight330.14 g/mol
Exact Mass329.01
IUPAC NameN-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCN1COCN(Cc2ccc(Br)nc2)C1=N[N+](=O)[O-]
InChIInChI=1S/C10H12BrN5O3/c1-14-6-19-7-15(10(14)13-16(17)18)5-8-2-3-9(11)12-4-8/h2-4H,5-7H2,1H3
InChIKeyXGJKHKQDQNMLOE-UHFFFAOYSA-N
XLogP1.07
TPSA84.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
The IUPAC name of N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide (CID 87082581) is N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide.
What is the SMILES notation for N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
The canonical SMILES for N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide is CN1COCN(Cc2ccc(Br)nc2)C1=N[N+](=O)[O-].
What is the InChIKey of N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
The InChIKey is XGJKHKQDQNMLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O3/c1-14-6-19-7-15(10(14)13-16(17)18)5-8-2-3-9(11)12-4-8/h2-4H,5-7H2,1H3.
What are the key properties of N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide?
N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide has a molecular weight of 330.14 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide is sourced from PubChem (CID 87082581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).