1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine

C8H10ClN5O2 — CID 135537100

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
SMILESCN/C(=N\[N+](=O)[O-])NCc1ccc(Cl)nc1
InChIInChI=1S/C8H10ClN5O2/c1-10-8(13-14(15)16)12-5-6-2-3-7(9)11-4-6/h2-4H,5H2,1H3,(H2,10,12,13)
InChIKeySWHRDLPFZQFSLS-UHFFFAOYSA-N
MW243.65 g/mol
LogP0.59
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine

1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine (PubChem CID 135537100) has the molecular formula C8H10ClN5O2 and a molecular weight of 243.65 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
PubChem CID135537100
Molecular FormulaC8H10ClN5O2
Molecular Weight243.65 g/mol
Exact Mass243.05
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
SMILESCN/C(=N\[N+](=O)[O-])NCc1ccc(Cl)nc1
InChIInChI=1S/C8H10ClN5O2/c1-10-8(13-14(15)16)12-5-6-2-3-7(9)11-4-6/h2-4H,5H2,1H3,(H2,10,12,13)
InChIKeySWHRDLPFZQFSLS-UHFFFAOYSA-N
XLogP0.59
TPSA92.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 50.59
H-Bond Donors ≤ 52
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Related Compounds

1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide
CID 172949655
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
1-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine
CID 177457782
N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide
CID 15030446
N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide
CID 135827987
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine;urea
CID 137222702
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
1-[(2-chlorotriazol-4-yl)methyl]-3-methyl-2-nitroguanidine
CID 142628325
methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate
CID 15477293
2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate
CID 139606826

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine (CID 135537100) is 1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine is CN/C(=N\[N+](=O)[O-])NCc1ccc(Cl)nc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine?
The InChIKey is SWHRDLPFZQFSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5O2/c1-10-8(13-14(15)16)12-5-6-2-3-7(9)11-4-6/h2-4H,5H2,1H3,(H2,10,12,13).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine?
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine has a molecular weight of 243.65 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine is sourced from PubChem (CID 135537100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).