1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine

C9H10ClN5O2 — CID 135527764

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
SMILESC1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl
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)
InChIKeyYWTYJOPNNQFBPC-UHFFFAOYSA-N
MW255.66 g/mol
LogP1.20
Rot. Bonds2

About 1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine

1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine (PubChem CID 135527764) has the molecular formula C9H10ClN5O2 and a molecular weight of 255.66 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound Name1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine
PubChem CID135527764
Molecular FormulaC9H10ClN5O2
Molecular Weight255.66 g/mol
Exact Mass255.05
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide
SMILESC1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl
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)
InChIKeyYWTYJOPNNQFBPC-UHFFFAOYSA-N
XLogP1.20
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity319

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.66
LogP ≤ 51.20
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

Nitenpyram
CID 3034287
Imidacloprid
CID 86287518
Imidacloprid-olefin
CID 14626249
Desnitro-imidacloprid
CID 10130527
Imidacloprid urea
CID 15390532
N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide
CID 86418
Pyridine, 2-chloro-5-[[2-(nitromethylene)-1-imidazolidinyl]methyl]-
CID 6506573
1H-Imidazol-2-amine, 1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-N-nitroso-
CID 183033
(Z)-N-(1-((6-chloropyridin-3-yl)methyl)imidazolidin-2-ylidene)nitramide
CID 135541675
Imidazolidine2nitromethylene16chloro3pyridylmeth
CID 3037418
(NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1H-imidazol-2-ylidene]nitramide
CID 136866805
1-[(6-Chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine?
The IUPAC name of 1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine (CID 135527764) is N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for 1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine?
The canonical SMILES for 1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine is C1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl.
What is the InChIKey of 1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine?
The InChIKey is YWTYJOPNNQFBPC-UHFFFAOYSA-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).
What are the key properties of 1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine?
1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine has a molecular weight of 255.66 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloropyridin-3-yl)methyl]-N-nitroimidazolidin-2-imine is sourced from PubChem (CID 135527764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).