1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one

C8H13N3O — CID 152748422

IUPAC1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one
SMILES[H]/N=C1\CCN(CC2CC2)C(=O)N1
InChIInChI=1S/C8H13N3O/c9-7-3-4-11(8(12)10-7)5-6-1-2-6/h6H,1-5H2,(H2,9,10,12)
InChIKeyHCRHTGNBOHNVDE-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.79
Rot. Bonds2

About 1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one

1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one (PubChem CID 152748422) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one
PubChem CID152748422
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one
SMILES[H]/N=C1\CCN(CC2CC2)C(=O)N1
InChIInChI=1S/C8H13N3O/c9-7-3-4-11(8(12)10-7)5-6-1-2-6/h6H,1-5H2,(H2,9,10,12)
InChIKeyHCRHTGNBOHNVDE-UHFFFAOYSA-N
XLogP0.79
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
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-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one?
The IUPAC name of 1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one (CID 152748422) is 1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one?
The canonical SMILES for 1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one is [H]/N=C1\CCN(CC2CC2)C(=O)N1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one?
The InChIKey is HCRHTGNBOHNVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c9-7-3-4-11(8(12)10-7)5-6-1-2-6/h6H,1-5H2,(H2,9,10,12).
What are the key properties of 1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one?
1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one has a molecular weight of 167.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-imino-1,3-diazinan-2-one is sourced from PubChem (CID 152748422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).