[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate

C15H15N3O2 — CID 17380525

IUPAC[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O/N=C(\N)c2ccccn2)c1
InChIInChI=1S/C15H15N3O2/c1-10-6-7-11(2)12(9-10)15(19)20-18-14(16)13-5-3-4-8-17-13/h3-9H,1-2H3,(H2,16,18)
InChIKeyDEGSLUUSORWFRX-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.18
Rot. Bonds3

About [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate

[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate (PubChem CID 17380525) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate.

Molecular Properties

Compound Name[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate
PubChem CID17380525
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)O/N=C(\N)c2ccccn2)c1
InChIInChI=1S/C15H15N3O2/c1-10-6-7-11(2)12(9-10)15(19)20-18-14(16)13-5-3-4-8-17-13/h3-9H,1-2H3,(H2,16,18)
InChIKeyDEGSLUUSORWFRX-UHFFFAOYSA-N
XLogP2.18
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.18
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
CID 2952842
nitroso 2,5-dimethylbenzoate
CID 175399120
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2-chloroacetate
CID 88937741
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)acetate
CID 2944587
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 2462291
[[amino(pyridin-2-yl)methylidene]amino] 2-(4-methylphenyl)sulfanylpropanoate
CID 2976528
[(E)-[amino(pyridin-2-yl)methylidene]amino] 4-propoxybenzoate
CID 8778912
[(Z)-[amino(pyridin-2-yl)methylidene]amino] cyclopropanecarboxylate
CID 5349701
iodomethyl 2,5-dimethylbenzoate
CID 23448965
N'-trimethylsilyloxypyridine-2-carboximidamide
CID 91699371
[4-methyl-2-(pyridine-2-carbonyl)phenyl] acetate
CID 102227246
N-[4-methyl-2-(pyridine-2-carbonylamino)phenyl]pyridine-2-carboxamide
CID 4867706

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate?
The IUPAC name of [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate (CID 17380525) is [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate.
What is the SMILES notation for [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate?
The canonical SMILES for [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)O/N=C(\N)c2ccccn2)c1.
What is the InChIKey of [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate?
The InChIKey is DEGSLUUSORWFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10-6-7-11(2)12(9-10)15(19)20-18-14(16)13-5-3-4-8-17-13/h3-9H,1-2H3,(H2,16,18).
What are the key properties of [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate?
[(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate has a molecular weight of 269.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(pyridin-2-yl)methylidene]amino] 2,5-dimethylbenzoate is sourced from PubChem (CID 17380525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).