(NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide

C11H14ClN9O2 — CID 10759547

IUPAC(NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide
SMILESCN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)c(N=[N+]=[N-])c2)C1
InChIInChI=1S/C11H14ClN9O2/c1-18-6-19(2)11(16-21(22)23)20(7-18)5-8-3-9(15-17-13)10(12)14-4-8/h3-4H,5-7H2,1-2H3/b16-11+
InChIKeySHDXXOLWDUTGQG-LFIBNONCSA-N
MW339.75 g/mol
LogP1.82
Rot. Bonds4

About (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide

(NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide (PubChem CID 10759547) has the molecular formula C11H14ClN9O2 and a molecular weight of 339.75 g/mol. Its IUPAC name is (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide
PubChem CID10759547
Molecular FormulaC11H14ClN9O2
Molecular Weight339.75 g/mol
Exact Mass339.10
IUPAC Name(NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide
SMILESCN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)c(N=[N+]=[N-])c2)C1
InChIInChI=1S/C11H14ClN9O2/c1-18-6-19(2)11(16-21(22)23)20(7-18)5-8-3-9(15-17-13)10(12)14-4-8/h3-4H,5-7H2,1-2H3/b16-11+
InChIKeySHDXXOLWDUTGQG-LFIBNONCSA-N
XLogP1.82
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.75
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide?
The IUPAC name of (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide (CID 10759547) is (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide?
The canonical SMILES for (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide is CN1CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)c(N=[N+]=[N-])c2)C1.
What is the InChIKey of (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide?
The InChIKey is SHDXXOLWDUTGQG-LFIBNONCSA-N. The full InChI is InChI=1S/C11H14ClN9O2/c1-18-6-19(2)11(16-21(22)23)20(7-18)5-8-3-9(15-17-13)10(12)14-4-8/h3-4H,5-7H2,1-2H3/b16-11+.
What are the key properties of (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide?
(NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide has a molecular weight of 339.75 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(5-azido-6-chloro-3-pyridinyl)methyl]-3,5-dimethyl-1,3,5-triazinan-2-ylidene]nitramide is sourced from PubChem (CID 10759547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).