2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane

C12H20ClN3O3 — CID 139703004

IUPAC2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane
SMILESCC1COCC1CN1CCCN(C)C1=C(Cl)[N+](=O)[O-]
InChIInChI=1S/C12H20ClN3O3/c1-9-7-19-8-10(9)6-15-5-3-4-14(2)12(15)11(13)16(17)18/h9-10H,3-8H2,1-2H3
InChIKeyBILVUPRZEMLGPM-UHFFFAOYSA-N
MW289.76 g/mol
LogP1.55
Rot. Bonds3

About 2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane

2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane (PubChem CID 139703004) has the molecular formula C12H20ClN3O3 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane.

Molecular Properties

Compound Name2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane
PubChem CID139703004
Molecular FormulaC12H20ClN3O3
Molecular Weight289.76 g/mol
Exact Mass289.12
IUPAC Name2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane
SMILESCC1COCC1CN1CCCN(C)C1=C(Cl)[N+](=O)[O-]
InChIInChI=1S/C12H20ClN3O3/c1-9-7-19-8-10(9)6-15-5-3-4-14(2)12(15)11(13)16(17)18/h9-10H,3-8H2,1-2H3
InChIKeyBILVUPRZEMLGPM-UHFFFAOYSA-N
XLogP1.55
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane?
The IUPAC name of 2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane (CID 139703004) is 2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane.
What is the SMILES notation for 2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane?
The canonical SMILES for 2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane is CC1COCC1CN1CCCN(C)C1=C(Cl)[N+](=O)[O-].
What is the InChIKey of 2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane?
The InChIKey is BILVUPRZEMLGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O3/c1-9-7-19-8-10(9)6-15-5-3-4-14(2)12(15)11(13)16(17)18/h9-10H,3-8H2,1-2H3.
What are the key properties of 2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane?
2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane has a molecular weight of 289.76 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(nitro)methylidene]-1-methyl-3-[(4-methyloxolan-3-yl)methyl]-1,3-diazinane is sourced from PubChem (CID 139703004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).