(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide

C12H15ClN6O2 — CID 135686632

IUPAC(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide
SMILESC=CCN1CN/C(=N/[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C12H15ClN6O2/c1-2-5-17-8-15-12(16-19(20)21)18(9-17)7-10-3-4-11(13)14-6-10/h2-4,6H,1,5,7-9H2,(H,15,16)
InChIKeyIMMJXIKZZZBNBA-UHFFFAOYSA-N
MW310.75 g/mol
LogP1.09
Rot. Bonds5

About (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide

(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide (PubChem CID 135686632) has the molecular formula C12H15ClN6O2 and a molecular weight of 310.75 g/mol. Its IUPAC name is (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide.

Molecular Properties

Compound Name(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide
PubChem CID135686632
Molecular FormulaC12H15ClN6O2
Molecular Weight310.75 g/mol
Exact Mass310.09
IUPAC Name(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide
SMILESC=CCN1CN/C(=N/[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C12H15ClN6O2/c1-2-5-17-8-15-12(16-19(20)21)18(9-17)7-10-3-4-11(13)14-6-10/h2-4,6H,1,5,7-9H2,(H,15,16)
InChIKeyIMMJXIKZZZBNBA-UHFFFAOYSA-N
XLogP1.09
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.75
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide?
The IUPAC name of (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide (CID 135686632) is (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide.
What is the SMILES notation for (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide?
The canonical SMILES for (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide is C=CCN1CN/C(=N/[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1.
What is the InChIKey of (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide?
The InChIKey is IMMJXIKZZZBNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O2/c1-2-5-17-8-15-12(16-19(20)21)18(9-17)7-10-3-4-11(13)14-6-10/h2-4,6H,1,5,7-9H2,(H,15,16).
What are the key properties of (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide?
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide has a molecular weight of 310.75 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide is sourced from PubChem (CID 135686632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).