1-methyl-3,3-dinitroazetidine

C4H7N3O4 — CID 88534952

IUPAC1-methyl-3,3-dinitroazetidine
SMILESCN1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C4H7N3O4/c1-5-2-4(3-5,6(8)9)7(10)11/h2-3H2,1H3
InChIKeyURVRIBRYNFCGEV-UHFFFAOYSA-N
MW161.12 g/mol
LogP-0.82
Rot. Bonds2

About 1-methyl-3,3-dinitroazetidine

1-methyl-3,3-dinitroazetidine (PubChem CID 88534952) has the molecular formula C4H7N3O4 and a molecular weight of 161.12 g/mol. Its IUPAC name is 1-methyl-3,3-dinitroazetidine.

Molecular Properties

Compound Name1-methyl-3,3-dinitroazetidine
PubChem CID88534952
Molecular FormulaC4H7N3O4
Molecular Weight161.12 g/mol
Exact Mass161.04
IUPAC Name1-methyl-3,3-dinitroazetidine
SMILESCN1CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C4H7N3O4/c1-5-2-4(3-5,6(8)9)7(10)11/h2-3H2,1H3
InChIKeyURVRIBRYNFCGEV-UHFFFAOYSA-N
XLogP-0.82
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.12
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-7,7-dinitro-1,5-diazocan-3-one
CID 59900795
1,1,3,3,5,5-hexanitrocyclohexane
CID 161094538
3,8,9-trimethyl-1,5-dinitro-3-azabicyclo[3.3.1]non-6-ene
CID 4115153
copper;1,4,7-trimethyl-1,4,7-triazonane;nitrate;perchlorate
CID 139064874
CID 101074307
CID 101074307
1,4,6-trimethyl-6-nitro-5,7-dihydro-1,4-diazepine
CID 90956731
(5R)-5-ethyl-3-methyl-5-nitro-1,3-oxazinane
CID 92858747
1-[4-(5,5-dinitro-2-oxopiperidin-1-yl)butyl]-5,5-dinitropiperidin-2-one
CID 4913494
3,3,5-trinitro-1-propan-2-ylpiperidine
CID 88534381
6-methyl-2-(4-nitrophenyl)-2,6-diazaspiro[3.3]heptane
CID 154969076
3,5,7-trinitro-1-azatricyclo[3.3.1.13,7]decane
CID 14613935
3-methyl-1,1-dinitrocyclopentane
CID 88539382

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,3-dinitroazetidine?
The IUPAC name of 1-methyl-3,3-dinitroazetidine (CID 88534952) is 1-methyl-3,3-dinitroazetidine.
What is the SMILES notation for 1-methyl-3,3-dinitroazetidine?
The canonical SMILES for 1-methyl-3,3-dinitroazetidine is CN1CC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 1-methyl-3,3-dinitroazetidine?
The InChIKey is URVRIBRYNFCGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O4/c1-5-2-4(3-5,6(8)9)7(10)11/h2-3H2,1H3.
What are the key properties of 1-methyl-3,3-dinitroazetidine?
1-methyl-3,3-dinitroazetidine has a molecular weight of 161.12 g/mol, XLogP of -0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,3-dinitroazetidine is sourced from PubChem (CID 88534952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).