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

C7H8ClN5O2 — CID 137137661

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
SMILESN/C(=N/[N+](=O)[O-])NCc1ccc(Cl)nc1
InChIInChI=1S/C7H8ClN5O2/c8-6-2-1-5(3-10-6)4-11-7(9)12-13(14)15/h1-3H,4H2,(H3,9,11,12)
InChIKeyGHBBFPGYBPOUCF-UHFFFAOYSA-N
MW229.63 g/mol
LogP0.33
Rot. Bonds3

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

1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine (PubChem CID 137137661) has the molecular formula C7H8ClN5O2 and a molecular weight of 229.63 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
PubChem CID137137661
Molecular FormulaC7H8ClN5O2
Molecular Weight229.63 g/mol
Exact Mass229.04
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
SMILESN/C(=N/[N+](=O)[O-])NCc1ccc(Cl)nc1
InChIInChI=1S/C7H8ClN5O2/c8-6-2-1-5(3-10-6)4-11-7(9)12-13(14)15/h1-3H,4H2,(H3,9,11,12)
InChIKeyGHBBFPGYBPOUCF-UHFFFAOYSA-N
XLogP0.33
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.63
LogP ≤ 50.33
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-methyl-2-nitroguanidine
CID 135537100
1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide
CID 172949655
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
2-nitro-1-(pyridin-3-ylmethyl)guanidine
CID 173335472
2-chloro-5-(cyclopropylmethyl)pyridine;N'-nitrocarbamimidothioic acid
CID 174283154
(Z)-1-N-[(6-chloro-3-pyridinyl)methyl]-1-N',1-N'-dimethyl-2-nitroethene-1,1-diamine
CID 18649378
2-(benzenesulfonamido)ethyl N-[(6-chloro-3-pyridinyl)methyl]-N'-nitrocarbamimidothioate
CID 139606826
2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine
CID 173269844
N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide
CID 54282921
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
CID 163533915
CID 163533915
N-[(6-chloro-3-pyridinyl)methyl]-N-[(E)-N-methyl-N'-nitrocarbamimidoyl]acetamide
CID 135827987

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine (CID 137137661) is 1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine is N/C(=N/[N+](=O)[O-])NCc1ccc(Cl)nc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine?
The InChIKey is GHBBFPGYBPOUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN5O2/c8-6-2-1-5(3-10-6)4-11-7(9)12-13(14)15/h1-3H,4H2,(H3,9,11,12).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine?
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine has a molecular weight of 229.63 g/mol, XLogP of 0.33, 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]-2-nitroguanidine is sourced from PubChem (CID 137137661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).