N-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide

C15H20N4O4 — CID 174563386

IUPACN-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCN1COCN(CC(=O)CCCc2ccccc2)C1=N[N+](=O)[O-]
InChIInChI=1S/C15H20N4O4/c1-17-11-23-12-18(15(17)16-19(21)22)10-14(20)9-5-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyBUMHGJWJWHXNOQ-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.31
Rot. Bonds7

About N-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide

N-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide (PubChem CID 174563386) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is N-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide.

Molecular Properties

Compound NameN-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide
PubChem CID174563386
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC NameN-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCN1COCN(CC(=O)CCCc2ccccc2)C1=N[N+](=O)[O-]
InChIInChI=1S/C15H20N4O4/c1-17-11-23-12-18(15(17)16-19(21)22)10-14(20)9-5-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3
InChIKeyBUMHGJWJWHXNOQ-UHFFFAOYSA-N
XLogP1.31
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

3-(2-oxo-5-phenylpentyl)-1,3-oxazolidin-2-one
CID 158303526
1-phenyloct-7-yn-4-one
CID 105100787
1,9-diphenylnonan-5-one
CID 23467830
6-oxo-9-phenylnonanenitrile
CID 12034522
5-nitro-1-phenylheptan-4-one
CID 46848176
5-phenylpentan-2-one
CID 16701
4-(2-oxo-5-phenylpentyl)-3-phenyl-1,3-oxazolidin-2-one
CID 102176165
4-phenyl-1-trimethylsilylbutan-1-one
CID 11138658
N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide
CID 175101471
methyl 3-oxo-6-phenylhexanoate
CID 12701554
7,7-dimethyl-1-phenyloctan-4-one
CID 105093400
trimethylsilyl 4-phenylbutanoate
CID 523833

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide?
The IUPAC name of N-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide (CID 174563386) is N-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide.
What is the SMILES notation for N-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide?
The canonical SMILES for N-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide is CN1COCN(CC(=O)CCCc2ccccc2)C1=N[N+](=O)[O-].
What is the InChIKey of N-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide?
The InChIKey is BUMHGJWJWHXNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-17-11-23-12-18(15(17)16-19(21)22)10-14(20)9-5-8-13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3.
What are the key properties of N-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide?
N-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide has a molecular weight of 320.35 g/mol, XLogP of 1.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-(2-oxo-5-phenylpentyl)-1,3,5-oxadiazinan-4-ylidene]nitramide is sourced from PubChem (CID 174563386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).