(2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane

C8H11N3O2 — CID 21486040

IUPAC(2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane
SMILESC#CCN1CCCN/C1=C/[N+](=O)[O-]
InChIInChI=1S/C8H11N3O2/c1-2-5-10-6-3-4-9-8(10)7-11(12)13/h1,7,9H,3-6H2/b8-7-
InChIKeyQEKKMCBDCNTMEE-FPLPWBNLSA-N
MW181.19 g/mol
LogP-0.01
Rot. Bonds2

About (2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane

(2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane (PubChem CID 21486040) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is (2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane.

Molecular Properties

Compound Name(2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane
PubChem CID21486040
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name(2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane
SMILESC#CCN1CCCN/C1=C/[N+](=O)[O-]
InChIInChI=1S/C8H11N3O2/c1-2-5-10-6-3-4-9-8(10)7-11(12)13/h1,7,9H,3-6H2/b8-7-
InChIKeyQEKKMCBDCNTMEE-FPLPWBNLSA-N
XLogP-0.01
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane?
The IUPAC name of (2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane (CID 21486040) is (2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane.
What is the SMILES notation for (2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane?
The canonical SMILES for (2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane is C#CCN1CCCN/C1=C/[N+](=O)[O-].
What is the InChIKey of (2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane?
The InChIKey is QEKKMCBDCNTMEE-FPLPWBNLSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-2-5-10-6-3-4-9-8(10)7-11(12)13/h1,7,9H,3-6H2/b8-7-.
What are the key properties of (2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane?
(2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane has a molecular weight of 181.19 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(nitromethylidene)-1-prop-2-ynyl-1,3-diazinane is sourced from PubChem (CID 21486040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).