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

C10H14ClN5O3 — CID 58064078

IUPACN-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide
SMILESCN1COCN(Cc2ccc(Cl)nc2)C1N[N+](=O)[O-]
InChIInChI=1S/C10H14ClN5O3/c1-14-6-19-7-15(10(14)13-16(17)18)5-8-2-3-9(11)12-4-8/h2-4,10,13H,5-7H2,1H3
InChIKeyMHVQQMYFYLYZQS-UHFFFAOYSA-N
MW287.71 g/mol
LogP0.48
Rot. Bonds4

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

N-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide (PubChem CID 58064078) has the molecular formula C10H14ClN5O3 and a molecular weight of 287.71 g/mol. Its IUPAC name is N-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide.

Molecular Properties

Compound NameN-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide
PubChem CID58064078
Molecular FormulaC10H14ClN5O3
Molecular Weight287.71 g/mol
Exact Mass287.08
IUPAC NameN-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide
SMILESCN1COCN(Cc2ccc(Cl)nc2)C1N[N+](=O)[O-]
InChIInChI=1S/C10H14ClN5O3/c1-14-6-19-7-15(10(14)13-16(17)18)5-8-2-3-9(11)12-4-8/h2-4,10,13H,5-7H2,1H3
InChIKeyMHVQQMYFYLYZQS-UHFFFAOYSA-N
XLogP0.48
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide?
The IUPAC name of N-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide (CID 58064078) is N-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide.
What is the SMILES notation for N-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide?
The canonical SMILES for N-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide is CN1COCN(Cc2ccc(Cl)nc2)C1N[N+](=O)[O-].
What is the InChIKey of N-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide?
The InChIKey is MHVQQMYFYLYZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O3/c1-14-6-19-7-15(10(14)13-16(17)18)5-8-2-3-9(11)12-4-8/h2-4,10,13H,5-7H2,1H3.
What are the key properties of N-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide?
N-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide has a molecular weight of 287.71 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-chloro-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-yl]nitramide is sourced from PubChem (CID 58064078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).