(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide

C9H10ClN5O2 — CID 137183220

IUPAC(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide
SMILES[2H]C1([2H])N/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1([2H])[2H]
InChIInChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)/i3D2,4D2
InChIKeyYWTYJOPNNQFBPC-KHORGVISSA-N
MW259.69 g/mol
LogP0.69
Rot. Bonds3

About (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide (PubChem CID 137183220) has the molecular formula C9H10ClN5O2 and a molecular weight of 259.69 g/mol. Its IUPAC name is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide
PubChem CID137183220
Molecular FormulaC9H10ClN5O2
Molecular Weight259.69 g/mol
Exact Mass259.08
IUPAC Name(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide
SMILES[2H]C1([2H])N/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1([2H])[2H]
InChIInChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)/i3D2,4D2
InChIKeyYWTYJOPNNQFBPC-KHORGVISSA-N
XLogP0.69
TPSA83.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide
CID 135778493
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide
CID 135686632
N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 54357438
N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide
CID 152747490
(NE)-N-[(3aS,7aR)-3-[(6-chloro-3-pyridinyl)methyl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]nitramide
CID 177457609
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(methoxymethyl)imidazolidin-2-ylidene]nitramide
CID 15065931
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one
CID 135765294
N-[(4S,5S)-4,5-bis(4-chlorophenyl)-1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
CID 135753588
(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]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide
CID 91212945
N-[1-[(6-chloro-3-pyridinyl)methylsulfonyl]imidazolidin-2-ylidene]nitramide
CID 173380317

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide?
The IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide (CID 137183220) is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide?
The canonical SMILES for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide is [2H]C1([2H])N/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1([2H])[2H].
What is the InChIKey of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide?
The InChIKey is YWTYJOPNNQFBPC-KHORGVISSA-N. The full InChI is InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)/i3D2,4D2.
What are the key properties of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide?
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide has a molecular weight of 259.69 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 137183220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).