1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane

C8H17N3O — CID 167622848

IUPAC1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane
SMILESC.C/N=C1\N(C)CCC(=O)N1C
InChIInChI=1S/C7H13N3O.CH4/c1-8-7-9(2)5-4-6(11)10(7)3;/h4-5H2,1-3H3;1H4/b8-7+;
InChIKeyMRLMBKCPNCHUGZ-USRGLUTNSA-N
MW171.24 g/mol
LogP0.40
Rot. Bonds

About 1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane

1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane (PubChem CID 167622848) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane.

Molecular Properties

Compound Name1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane
PubChem CID167622848
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane
SMILESC.C/N=C1\N(C)CCC(=O)N1C
InChIInChI=1S/C7H13N3O.CH4/c1-8-7-9(2)5-4-6(11)10(7)3;/h4-5H2,1-3H3;1H4/b8-7+;
InChIKeyMRLMBKCPNCHUGZ-USRGLUTNSA-N
XLogP0.40
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane?
The IUPAC name of 1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane (CID 167622848) is 1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane.
What is the SMILES notation for 1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane?
The canonical SMILES for 1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane is C.C/N=C1\N(C)CCC(=O)N1C.
What is the InChIKey of 1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane?
The InChIKey is MRLMBKCPNCHUGZ-USRGLUTNSA-N. The full InChI is InChI=1S/C7H13N3O.CH4/c1-8-7-9(2)5-4-6(11)10(7)3;/h4-5H2,1-3H3;1H4/b8-7+;.
What are the key properties of 1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane?
1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane has a molecular weight of 171.24 g/mol, XLogP of 0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2-methylimino-1,3-diazinan-4-one;methane is sourced from PubChem (CID 167622848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).