2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine

C14H15N5O3 — CID 100574288

IUPAC2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine
SMILESCOc1cccc(C/N=C(\N)Nc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O3/c1-22-11-5-2-4-10(8-11)9-17-14(15)18-13-12(19(20)21)6-3-7-16-13/h2-8H,9H2,1H3,(H3,15,16,17,18)
InChIKeyYGQABATWBJHGPT-UHFFFAOYSA-N
MW301.31 g/mol
LogP1.93
Rot. Bonds5

About 2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine

2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine (PubChem CID 100574288) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine
PubChem CID100574288
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine
SMILESCOc1cccc(C/N=C(\N)Nc2ncccc2[N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O3/c1-22-11-5-2-4-10(8-11)9-17-14(15)18-13-12(19(20)21)6-3-7-16-13/h2-8H,9H2,1H3,(H3,15,16,17,18)
InChIKeyYGQABATWBJHGPT-UHFFFAOYSA-N
XLogP1.93
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitro-2-pyridinyl)-2-(pyridin-2-ylmethyl)guanidine
CID 100575102
2-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine
CID 100574653
1-tert-butyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110912175
N-[(3-fluoro-5-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 122158489
1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048024
2-[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801806
1-(3-methoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050435
2-[[3-(methoxymethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111053993
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228
1-(4-methoxyphenyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 111045160
1-(2,4-dimethoxyphenyl)-2-(3-nitro-2-pyridinyl)guanidine
CID 133185645
2-[[3-(2-methoxyethoxy)phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111061365

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine (CID 100574288) is 2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine is COc1cccc(C/N=C(\N)Nc2ncccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine?
The InChIKey is YGQABATWBJHGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-22-11-5-2-4-10(8-11)9-17-14(15)18-13-12(19(20)21)6-3-7-16-13/h2-8H,9H2,1H3,(H3,15,16,17,18).
What are the key properties of 2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine?
2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine has a molecular weight of 301.31 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-1-(3-nitro-2-pyridinyl)guanidine is sourced from PubChem (CID 100574288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).