(NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide

C10H9ClF3N5O2 — CID 136756344

IUPAC(NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide
SMILESO=[N+]([O-])/N=C1\NCCN1Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H9ClF3N5O2/c11-7-3-6(10(12,13)14)4-16-8(7)5-18-2-1-15-9(18)17-19(20)21/h3-4H,1-2,5H2,(H,15,17)
InChIKeyYOZPDYLVJCVAPC-UHFFFAOYSA-N
MW323.66 g/mol
LogP1.71
Rot. Bonds3

About (NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide

(NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 136756344) has the molecular formula C10H9ClF3N5O2 and a molecular weight of 323.66 g/mol. Its IUPAC name is (NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide
PubChem CID136756344
Molecular FormulaC10H9ClF3N5O2
Molecular Weight323.66 g/mol
Exact Mass323.04
IUPAC Name(NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide
SMILESO=[N+]([O-])/N=C1\NCCN1Cc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H9ClF3N5O2/c11-7-3-6(10(12,13)14)4-16-8(7)5-18-2-1-15-9(18)17-19(20)21/h3-4H,1-2,5H2,(H,15,17)
InChIKeyYOZPDYLVJCVAPC-UHFFFAOYSA-N
XLogP1.71
TPSA83.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.66
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 (NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of (NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide (CID 136756344) is (NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for (NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide is O=[N+]([O-])/N=C1\NCCN1Cc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of (NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is YOZPDYLVJCVAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N5O2/c11-7-3-6(10(12,13)14)4-16-8(7)5-18-2-1-15-9(18)17-19(20)21/h3-4H,1-2,5H2,(H,15,17).
What are the key properties of (NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide?
(NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 323.66 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 136756344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).