2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate

C15H12N3O3- — CID 7434547

IUPAC2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate
SMILESC/C(=N/NC(=O)c1ccncc1)c1ccccc1C(=O)[O-]
InChIInChI=1S/C15H13N3O3/c1-10(12-4-2-3-5-13(12)15(20)21)17-18-14(19)11-6-8-16-9-7-11/h2-9H,1H3,(H,18,19)(H,20,21)/p-1/b17-10-
InChIKeySNJRLKPUYNNJHV-YVLHZVERSA-M
MW282.28 g/mol
LogP0.60
Rot. Bonds4

About 2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate

2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate (PubChem CID 7434547) has the molecular formula C15H12N3O3- and a molecular weight of 282.28 g/mol. Its IUPAC name is 2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate.

Molecular Properties

Compound Name2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate
PubChem CID7434547
Molecular FormulaC15H12N3O3-
Molecular Weight282.28 g/mol
Exact Mass282.09
IUPAC Name2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate
SMILESC/C(=N/NC(=O)c1ccncc1)c1ccccc1C(=O)[O-]
InChIInChI=1S/C15H13N3O3/c1-10(12-4-2-3-5-13(12)15(20)21)17-18-14(19)11-6-8-16-9-7-11/h2-9H,1H3,(H,18,19)(H,20,21)/p-1/b17-10-
InChIKeySNJRLKPUYNNJHV-YVLHZVERSA-M
XLogP0.60
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]pyridine-4-carboxamide
CID 7937174
N-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716
N-[(E)-1-[2-hydroxy-3-[(N-phenylanilino)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide
CID 135491423
N-[(Z)-1-[2-(2-amino-2-oxoethoxy)phenyl]ethylideneamino]pyridine-4-carboxamide
CID 6302652
N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]pyridine-4-carboxamide
CID 6941499
N-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 135614486
2-ethoxy-N-[(Z)-1-pyridin-4-ylethylideneamino]benzamide
CID 142204372
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 5394794
chloronickel;N-[1-[6-[C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]pyridine-4-carboxamide
CID 50912725
N-[(Z)-1-quinoxalin-2-ylethylideneamino]pyridine-4-carboxamide
CID 26974464
3,4,5-trihydroxy-N-(1-pyridin-4-ylethylideneamino)benzamide
CID 903912
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]pyridine-3-carboxamide
CID 135889728

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate?
The IUPAC name of 2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate (CID 7434547) is 2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate.
What is the SMILES notation for 2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate?
The canonical SMILES for 2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate is C/C(=N/NC(=O)c1ccncc1)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate?
The InChIKey is SNJRLKPUYNNJHV-YVLHZVERSA-M. The full InChI is InChI=1S/C15H13N3O3/c1-10(12-4-2-3-5-13(12)15(20)21)17-18-14(19)11-6-8-16-9-7-11/h2-9H,1H3,(H,18,19)(H,20,21)/p-1/b17-10-.
What are the key properties of 2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate?
2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate has a molecular weight of 282.28 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-C-methyl-N-(pyridine-4-carbonylamino)carbonimidoyl]benzoate is sourced from PubChem (CID 7434547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).