2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine

C7H8ClN5O2 — CID 70249226

IUPAC2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine
SMILESNC(=NCl)N(Cc1cccnc1)[N+](=O)[O-]
InChIInChI=1S/C7H8ClN5O2/c8-11-7(9)12(13(14)15)5-6-2-1-3-10-4-6/h1-4H,5H2,(H2,9,11)
InChIKeyJPTJQXNWFKJSEX-UHFFFAOYSA-N
MW229.63 g/mol
LogP0.54
Rot. Bonds3

About 2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine

2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine (PubChem CID 70249226) has the molecular formula C7H8ClN5O2 and a molecular weight of 229.63 g/mol. Its IUPAC name is 2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine
PubChem CID70249226
Molecular FormulaC7H8ClN5O2
Molecular Weight229.63 g/mol
Exact Mass229.04
IUPAC Name2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine
SMILESNC(=NCl)N(Cc1cccnc1)[N+](=O)[O-]
InChIInChI=1S/C7H8ClN5O2/c8-11-7(9)12(13(14)15)5-6-2-1-3-10-4-6/h1-4H,5H2,(H2,9,11)
InChIKeyJPTJQXNWFKJSEX-UHFFFAOYSA-N
XLogP0.54
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.63
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-1-(pyridin-3-ylmethyl)guanidine
CID 173335472
1-amino-1-(pyridin-3-ylmethyl)urea
CID 155026143
N'-(dimethylamino)-N-methyl-2-nitro-N-(pyridin-3-ylmethyl)ethanimidamide
CID 54141821
(E)-N-methyl-1-methylsulfanyl-2-nitro-N-(pyridin-3-ylmethyl)ethenamine
CID 67930851
3,5-dinitro-N,N-bis(pyridin-3-ylmethyl)benzamide
CID 132554500
lithium N,N-bis(pyridin-3-ylmethyl)sulfamate
CID 153347507
guanidine;pyridin-3-yl nitrate
CID 173434009
N-(pyridin-3-ylmethyl)propanehydrazide
CID 70312825
2-chloro-N-methyl-N-(pyridin-3-ylmethyl)acetamide
CID 19420340
(Z)-dimethylamino-[methyl(pyridin-3-ylmethyl)amino]-(nitromethylidene)azanium;1-N,1-N'-dimethyl-2-nitro-1-N,1-N'-bis(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 158466540
1-N'-methoxy-1-N-methyl-2-nitro-1-N'-(pyridin-3-ylmethyl)ethene-1,1-diamine
CID 59896622
N-methyl-2-pyridin-3-ylacetohydrazide
CID 116844877

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine?
The IUPAC name of 2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine (CID 70249226) is 2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine is NC(=NCl)N(Cc1cccnc1)[N+](=O)[O-].
What is the InChIKey of 2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine?
The InChIKey is JPTJQXNWFKJSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN5O2/c8-11-7(9)12(13(14)15)5-6-2-1-3-10-4-6/h1-4H,5H2,(H2,9,11).
What are the key properties of 2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine?
2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine has a molecular weight of 229.63 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-nitro-1-(pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 70249226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).