[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate

C15H12N4O3 — CID 170925210

IUPAC[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate
SMILESNC(Cc1nc2ccccc2o1)=NOC(=O)c1ccccn1
InChIInChI=1S/C15H12N4O3/c16-13(19-22-15(20)11-6-3-4-8-17-11)9-14-18-10-5-1-2-7-12(10)21-14/h1-8H,9H2,(H2,16,19)
InChIKeyIGZCGSSLZVUNEY-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.89
Rot. Bonds4

About [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate

[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate (PubChem CID 170925210) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate.

Molecular Properties

Compound Name[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate
PubChem CID170925210
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate
SMILESNC(Cc1nc2ccccc2o1)=NOC(=O)c1ccccn1
InChIInChI=1S/C15H12N4O3/c16-13(19-22-15(20)11-6-3-4-8-17-11)9-14-18-10-5-1-2-7-12(10)21-14/h1-8H,9H2,(H2,16,19)
InChIKeyIGZCGSSLZVUNEY-UHFFFAOYSA-N
XLogP1.89
TPSA103.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
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': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 3,5-dichlorobenzoate
CID 174229934
[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 174224692
sodium 2-(1,3-benzoxazol-2-yl)acetate
CID 75531246
1,3-benzoxazol-2-ylmethyl 3,5-dimethylbenzoate
CID 9449734
1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one
CID 43118363
1,3-benzoxazol-2-ylmethyl 3-hydroxynaphthalene-2-carboxylate
CID 40734632
2-(1,3-benzoxazol-2-ylmethoxy)benzoic acid
CID 43214774
1,3-benzoxazol-2-ylmethyl 4-[(2-amino-2-oxoethyl)amino]benzoate
CID 71938022
1,3-benzoxazol-2-ylmethyl 2-(1H-indol-3-yl)acetate
CID 40735475
1,3-benzoxazol-2-ylmethyl 2-(4-methoxyphenyl)acetate
CID 25498133
1,3-benzoxazol-2-ylmethyl 4-(dimethylamino)benzoate
CID 9325069
2-(1,3-benzoxazol-2-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 66478066

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate?
The IUPAC name of [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate (CID 170925210) is [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate.
What is the SMILES notation for [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate?
The canonical SMILES for [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate is NC(Cc1nc2ccccc2o1)=NOC(=O)c1ccccn1.
What is the InChIKey of [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate?
The InChIKey is IGZCGSSLZVUNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c16-13(19-22-15(20)11-6-3-4-8-17-11)9-14-18-10-5-1-2-7-12(10)21-14/h1-8H,9H2,(H2,16,19).
What are the key properties of [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate?
[[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(1,3-benzoxazol-2-yl)ethylidene]amino] pyridine-2-carboxylate is sourced from PubChem (CID 170925210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).