1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine

C8H15N3O2 — CID 90956731

IUPAC1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine
SMILESCN1C=CN(C)CC(C)([N+](=O)[O-])C1
InChIInChI=1S/C8H15N3O2/c1-8(11(12)13)6-9(2)4-5-10(3)7-8/h4-5H,6-7H2,1-3H3
InChIKeyCBWQEOYDYDKRBE-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.37
Rot. Bonds1

About 1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine

1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine (PubChem CID 90956731) has the molecular formula C8H15N3O2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine.

Molecular Properties

Compound Name1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine
PubChem CID90956731
Molecular FormulaC8H15N3O2
Molecular Weight185.23 g/mol
Exact Mass185.12
IUPAC Name1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine
SMILESCN1C=CN(C)CC(C)([N+](=O)[O-])C1
InChIInChI=1S/C8H15N3O2/c1-8(11(12)13)6-9(2)4-5-10(3)7-8/h4-5H,6-7H2,1-3H3
InChIKeyCBWQEOYDYDKRBE-UHFFFAOYSA-N
XLogP0.37
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine?
The IUPAC name of 1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine (CID 90956731) is 1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine.
What is the SMILES notation for 1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine?
The canonical SMILES for 1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine is CN1C=CN(C)CC(C)([N+](=O)[O-])C1.
What is the InChIKey of 1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine?
The InChIKey is CBWQEOYDYDKRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O2/c1-8(11(12)13)6-9(2)4-5-10(3)7-8/h4-5H,6-7H2,1-3H3.
What are the key properties of 1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine?
1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine has a molecular weight of 185.23 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine is sourced from PubChem (CID 90956731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).