1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine

C15H16N8O3 — CID 168604130

IUPAC1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine
SMILESCC(=NOc1cc(/N=C(\N)N=C(N)N)cc([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C15H16N8O3/c1-9(10-3-2-4-19-8-10)22-26-13-6-11(5-12(7-13)23(24)25)20-15(18)21-14(16)17/h2-8H,1H3,(H6,16,17,18,20,21)
InChIKeyJAEKIPACLZOQLT-UHFFFAOYSA-N
MW356.35 g/mol
LogP1.01
Rot. Bonds5

About 1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine

1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine (PubChem CID 168604130) has the molecular formula C15H16N8O3 and a molecular weight of 356.35 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine
PubChem CID168604130
Molecular FormulaC15H16N8O3
Molecular Weight356.35 g/mol
Exact Mass356.13
IUPAC Name1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine
SMILESCC(=NOc1cc(/N=C(\N)N=C(N)N)cc([N+](=O)[O-])c1)c1cccnc1
InChIInChI=1S/C15H16N8O3/c1-9(10-3-2-4-19-8-10)22-26-13-6-11(5-12(7-13)23(24)25)20-15(18)21-14(16)17/h2-8H,1H3,(H6,16,17,18,20,21)
InChIKeyJAEKIPACLZOQLT-UHFFFAOYSA-N
XLogP1.01
TPSA180.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[3-(furan-2-yl)-5-nitrophenoxy]-1-pyridin-3-ylethanimine
CID 168526988
1-(diaminomethylidene)-2-[3-(2-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603764
1-(diaminomethylidene)-2-[3-(4-methoxyphenoxy)-5-nitrophenyl]guanidine
CID 168603025
1-(diaminomethylidene)-2-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]guanidine
CID 168603863
(Z)-1-(4-chlorophenyl)-N-(3,5-dinitrophenoxy)ethanimine
CID 23584012
N-(3-azido-5-nitrophenoxy)-1-(4-methylphenyl)ethanimine
CID 169325797
1-(diaminomethylidene)-2-(3-pyridin-3-yloxyphenyl)guanidine
CID 168605479
N-methoxy-1-pyridin-3-ylethanimine
CID 57395319
(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
CID 88940674
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461
N-(3,5-dimethylphenyl)-1-pyridin-3-ylethanimine
CID 90830310
1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
CID 168603187

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine (CID 168604130) is 1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine is CC(=NOc1cc(/N=C(\N)N=C(N)N)cc([N+](=O)[O-])c1)c1cccnc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine?
The InChIKey is JAEKIPACLZOQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8O3/c1-9(10-3-2-4-19-8-10)22-26-13-6-11(5-12(7-13)23(24)25)20-15(18)21-14(16)17/h2-8H,1H3,(H6,16,17,18,20,21).
What are the key properties of 1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine?
1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine has a molecular weight of 356.35 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[3-nitro-5-(1-pyridin-3-ylethylideneamino)oxyphenyl]guanidine is sourced from PubChem (CID 168604130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).