[[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate

C12H11N3O3 — CID 2886927

IUPAC[[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)ON=C(N)c1cccnc1
InChIInChI=1S/C12H11N3O3/c1-8-10(4-6-17-8)12(16)18-15-11(13)9-3-2-5-14-7-9/h2-7H,1H3,(H2,13,15)
InChIKeyBWUDEKIWNYYZCI-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.46
Rot. Bonds3

About [[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate

[[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate (PubChem CID 2886927) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is [[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate
PubChem CID2886927
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name[[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)ON=C(N)c1cccnc1
InChIInChI=1S/C12H11N3O3/c1-8-10(4-6-17-8)12(16)18-15-11(13)9-3-2-5-14-7-9/h2-7H,1H3,(H2,13,15)
InChIKeyBWUDEKIWNYYZCI-UHFFFAOYSA-N
XLogP1.46
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
CID 4206330
[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
CID 2877109
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 177377248
N'-methoxypyridine-3-carboximidamide
CID 82467799
[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate
CID 8779173
(2-methylfuran-3-yl)-pyrimidin-5-ylmethanone
CID 104789316
[[amino(pyridin-3-yl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2914533
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619
[[amino(pyridin-3-yl)methylidene]amino] 2-phenylsulfanylacetate
CID 2944744
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
(4-benzoylphenyl) 2-methylfuran-3-carboxylate
CID 9115841
[(Z)-[amino(phenyl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19289965

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate?
The IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate (CID 2886927) is [[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate?
The canonical SMILES for [[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate is Cc1occc1C(=O)ON=C(N)c1cccnc1.
What is the InChIKey of [[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate?
The InChIKey is BWUDEKIWNYYZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-8-10(4-6-17-8)12(16)18-15-11(13)9-3-2-5-14-7-9/h2-7H,1H3,(H2,13,15).
What are the key properties of [[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate?
[[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate has a molecular weight of 245.24 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 2886927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).