5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate

C18H14N3O3- — CID 9121729

IUPAC5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate
SMILESC/C(=N/Nc1ccccn1)c1ccc(-c2ccc(C(=O)[O-])o2)cc1
InChIInChI=1S/C18H15N3O3/c1-12(20-21-17-4-2-3-11-19-17)13-5-7-14(8-6-13)15-9-10-16(24-15)18(22)23/h2-11H,1H3,(H,19,21)(H,22,23)/p-1/b20-12-
InChIKeyXBLJILDAXAEODX-NDENLUEZSA-M
MW320.33 g/mol
LogP2.54
Rot. Bonds5

About 5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate

5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate (PubChem CID 9121729) has the molecular formula C18H14N3O3- and a molecular weight of 320.33 g/mol. Its IUPAC name is 5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate.

Molecular Properties

Compound Name5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate
PubChem CID9121729
Molecular FormulaC18H14N3O3-
Molecular Weight320.33 g/mol
Exact Mass320.10
IUPAC Name5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate
SMILESC/C(=N/Nc1ccccn1)c1ccc(-c2ccc(C(=O)[O-])o2)cc1
InChIInChI=1S/C18H15N3O3/c1-12(20-21-17-4-2-3-11-19-17)13-5-7-14(8-6-13)15-9-10-16(24-15)18(22)23/h2-11H,1H3,(H,19,21)(H,22,23)/p-1/b20-12-
InChIKeyXBLJILDAXAEODX-NDENLUEZSA-M
XLogP2.54
TPSA90.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate?
The IUPAC name of 5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate (CID 9121729) is 5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate.
What is the SMILES notation for 5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate?
The canonical SMILES for 5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate is C/C(=N/Nc1ccccn1)c1ccc(-c2ccc(C(=O)[O-])o2)cc1.
What is the InChIKey of 5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate?
The InChIKey is XBLJILDAXAEODX-NDENLUEZSA-M. The full InChI is InChI=1S/C18H15N3O3/c1-12(20-21-17-4-2-3-11-19-17)13-5-7-14(8-6-13)15-9-10-16(24-15)18(22)23/h2-11H,1H3,(H,19,21)(H,22,23)/p-1/b20-12-.
What are the key properties of 5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate?
5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate has a molecular weight of 320.33 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(Z)-C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]furan-2-carboxylate is sourced from PubChem (CID 9121729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).