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

C8H13N3O2 — CID 21486029

IUPAC(2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane
SMILESC=CCN1CCCN/C1=C/[N+](=O)[O-]
InChIInChI=1S/C8H13N3O2/c1-2-5-10-6-3-4-9-8(10)7-11(12)13/h2,7,9H,1,3-6H2/b8-7-
InChIKeyALZPTDSNSHKIJR-FPLPWBNLSA-N
MW183.21 g/mol
LogP0.54
Rot. Bonds3

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

(2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane (PubChem CID 21486029) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane.

Molecular Properties

Compound Name(2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane
PubChem CID21486029
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane
SMILESC=CCN1CCCN/C1=C/[N+](=O)[O-]
InChIInChI=1S/C8H13N3O2/c1-2-5-10-6-3-4-9-8(10)7-11(12)13/h2,7,9H,1,3-6H2/b8-7-
InChIKeyALZPTDSNSHKIJR-FPLPWBNLSA-N
XLogP0.54
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane?
The IUPAC name of (2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane (CID 21486029) is (2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane.
What is the SMILES notation for (2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane?
The canonical SMILES for (2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane is C=CCN1CCCN/C1=C/[N+](=O)[O-].
What is the InChIKey of (2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane?
The InChIKey is ALZPTDSNSHKIJR-FPLPWBNLSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-5-10-6-3-4-9-8(10)7-11(12)13/h2,7,9H,1,3-6H2/b8-7-.
What are the key properties of (2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane?
(2Z)-2-(nitromethylidene)-1-prop-2-enyl-1,3-diazinane has a molecular weight of 183.21 g/mol, XLogP of 0.54, 3 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-enyl-1,3-diazinane is sourced from PubChem (CID 21486029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).