4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine

C8H11N5O5 — CID 3612338

IUPAC4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine
SMILESCn1nc([N+](=O)[O-])c(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N5O5/c1-10-8(13(16)17)6(7(9-10)12(14)15)11-2-4-18-5-3-11/h2-5H2,1H3
InChIKeyGVDOHBVVHGYHIQ-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.07
Rot. Bonds3

About 4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine

4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine (PubChem CID 3612338) has the molecular formula C8H11N5O5 and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine.

Molecular Properties

Compound Name4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine
PubChem CID3612338
Molecular FormulaC8H11N5O5
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC Name4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine
SMILESCn1nc([N+](=O)[O-])c(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C8H11N5O5/c1-10-8(13(16)17)6(7(9-10)12(14)15)11-2-4-18-5-3-11/h2-5H2,1H3
InChIKeyGVDOHBVVHGYHIQ-UHFFFAOYSA-N
XLogP0.07
TPSA116.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine?
The IUPAC name of 4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine (CID 3612338) is 4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine.
What is the SMILES notation for 4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine?
The canonical SMILES for 4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine is Cn1nc([N+](=O)[O-])c(N2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine?
The InChIKey is GVDOHBVVHGYHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O5/c1-10-8(13(16)17)6(7(9-10)12(14)15)11-2-4-18-5-3-11/h2-5H2,1H3.
What are the key properties of 4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine?
4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine has a molecular weight of 257.21 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-3,5-dinitropyrazol-4-yl)morpholine is sourced from PubChem (CID 3612338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).