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

C8H10ClIN5O3- — CID 172949655

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide
SMILESCON/C(=N\[N+](=O)[O-])NCc1ccc(Cl)nc1.[I-]
InChIInChI=1S/C8H10ClN5O3.HI/c1-17-13-8(12-14(15)16)11-5-6-2-3-7(9)10-4-6;/h2-4H,5H2,1H3,(H2,11,12,13);1H/p-1
InChIKeyWMEROOVZJOCFCG-UHFFFAOYSA-M
MW386.56 g/mol
LogP-2.47
Rot. Bonds4

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

1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide (PubChem CID 172949655) has the molecular formula C8H10ClIN5O3- and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide
PubChem CID172949655
Molecular FormulaC8H10ClIN5O3-
Molecular Weight386.56 g/mol
Exact Mass385.95
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide
SMILESCON/C(=N\[N+](=O)[O-])NCc1ccc(Cl)nc1.[I-]
InChIInChI=1S/C8H10ClN5O3.HI/c1-17-13-8(12-14(15)16)11-5-6-2-3-7(9)10-4-6;/h2-4H,5H2,1H3,(H2,11,12,13);1H/p-1
InChIKeyWMEROOVZJOCFCG-UHFFFAOYSA-M
XLogP-2.47
TPSA101.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 5-2.47
H-Bond Donors ≤ 52
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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]-2-nitroguanidine
CID 137137661
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide
CID 15030446
methyl N-[[(E)-1-[(6-chloro-3-pyridinyl)methylamino]-2-nitroethenyl]amino]carbamate
CID 15477293
(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-(6-chloro-3-pyridinyl)-3-methyl-2-nitroguanidine
CID 177457782
2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine
CID 173269844
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377661
2-[(6-chloro-3-pyridinyl)methyl]-1-methoxyguanidine
CID 143232776
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170723

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide (CID 172949655) is 1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide is CON/C(=N\[N+](=O)[O-])NCc1ccc(Cl)nc1.[I-].
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide?
The InChIKey is WMEROOVZJOCFCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10ClN5O3.HI/c1-17-13-8(12-14(15)16)11-5-6-2-3-7(9)10-4-6;/h2-4H,5H2,1H3,(H2,11,12,13);1H/p-1.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide?
1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide has a molecular weight of 386.56 g/mol, XLogP of -2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide is sourced from PubChem (CID 172949655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).