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

C10H13ClN6O2 — CID 54357438

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
SMILESCN1CNCN(Cc2ccc(Cl)nc2)C1=N[N+](=O)[O-]
InChIInChI=1S/C10H13ClN6O2/c1-15-6-12-7-16(10(15)14-17(18)19)5-8-2-3-9(11)13-4-8/h2-4,12H,5-7H2,1H3
InChIKeyUKCHDJSRYGUVFF-UHFFFAOYSA-N
MW284.71 g/mol
LogP0.53
Rot. Bonds3

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

N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide (PubChem CID 54357438) has the molecular formula C10H13ClN6O2 and a molecular weight of 284.71 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
PubChem CID54357438
Molecular FormulaC10H13ClN6O2
Molecular Weight284.71 g/mol
Exact Mass284.08
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
SMILESCN1CNCN(Cc2ccc(Cl)nc2)C1=N[N+](=O)[O-]
InChIInChI=1S/C10H13ClN6O2/c1-15-6-12-7-16(10(15)14-17(18)19)5-8-2-3-9(11)13-4-8/h2-4,12H,5-7H2,1H3
InChIKeyUKCHDJSRYGUVFF-UHFFFAOYSA-N
XLogP0.53
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.71
LogP ≤ 50.53
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': '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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Related Compounds

(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(methoxymethyl)imidazolidin-2-ylidene]nitramide
CID 15065931
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-ynyl-1,3,5-triazinan-2-ylidene]nitramide
CID 22450905
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide
CID 91212945
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-methyl-3-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide
CID 22450907
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide
CID 137183220
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide
CID 135778493
N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide
CID 152747490
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide
CID 135686632
N-[3-[(6-bromo-3-pyridinyl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 87082581
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;(NE)-N-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-methyl-1,3,5-oxadiazinan-4-ylidene]nitramide
CID 87900300
2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
CID 101135006

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide (CID 54357438) is N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide is CN1CNCN(Cc2ccc(Cl)nc2)C1=N[N+](=O)[O-].
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide?
The InChIKey is UKCHDJSRYGUVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN6O2/c1-15-6-12-7-16(10(15)14-17(18)19)5-8-2-3-9(11)13-4-8/h2-4,12H,5-7H2,1H3.
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide?
N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide has a molecular weight of 284.71 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide is sourced from PubChem (CID 54357438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).