(2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane

C11H13ClN4O2 — CID 21290600

IUPAC(2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane
SMILESO=[N+]([O-])/C=C1/NCCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H13ClN4O2/c12-10-3-2-9(6-14-10)7-15-5-1-4-13-11(15)8-16(17)18/h2-3,6,8,13H,1,4-5,7H2/b11-8-
InChIKeyGEOWRBWWMXCKFQ-FLIBITNWSA-N
MW268.70 g/mol
LogP1.61
Rot. Bonds3

About (2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane

(2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane (PubChem CID 21290600) has the molecular formula C11H13ClN4O2 and a molecular weight of 268.70 g/mol. Its IUPAC name is (2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane.

Molecular Properties

Compound Name(2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane
PubChem CID21290600
Molecular FormulaC11H13ClN4O2
Molecular Weight268.70 g/mol
Exact Mass268.07
IUPAC Name(2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane
SMILESO=[N+]([O-])/C=C1/NCCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H13ClN4O2/c12-10-3-2-9(6-14-10)7-15-5-1-4-13-11(15)8-16(17)18/h2-3,6,8,13H,1,4-5,7H2/b11-8-
InChIKeyGEOWRBWWMXCKFQ-FLIBITNWSA-N
XLogP1.61
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane?
The IUPAC name of (2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane (CID 21290600) is (2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane.
What is the SMILES notation for (2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane?
The canonical SMILES for (2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane is O=[N+]([O-])/C=C1/NCCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of (2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane?
The InChIKey is GEOWRBWWMXCKFQ-FLIBITNWSA-N. The full InChI is InChI=1S/C11H13ClN4O2/c12-10-3-2-9(6-14-10)7-15-5-1-4-13-11(15)8-16(17)18/h2-3,6,8,13H,1,4-5,7H2/b11-8-.
What are the key properties of (2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane?
(2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane has a molecular weight of 268.70 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-[(6-chloro-3-pyridinyl)methyl]-2-(nitromethylidene)-1,3-diazinane is sourced from PubChem (CID 21290600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).