5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide

C13H12ClN3O4 — CID 107469649

IUPAC5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide
SMILESCOc1cccc(/C(N)=N/O)c1NC(=O)c1ccc(Cl)o1
InChIInChI=1S/C13H12ClN3O4/c1-20-8-4-2-3-7(12(15)17-19)11(8)16-13(18)9-5-6-10(14)21-9/h2-6,19H,1H3,(H2,15,17)(H,16,18)
InChIKeyWDIOFLYJOSXVSP-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.29
Rot. Bonds4

About 5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide

5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide (PubChem CID 107469649) has the molecular formula C13H12ClN3O4 and a molecular weight of 309.71 g/mol. Its IUPAC name is 5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide
PubChem CID107469649
Molecular FormulaC13H12ClN3O4
Molecular Weight309.71 g/mol
Exact Mass309.05
IUPAC Name5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide
SMILESCOc1cccc(/C(N)=N/O)c1NC(=O)c1ccc(Cl)o1
InChIInChI=1S/C13H12ClN3O4/c1-20-8-4-2-3-7(12(15)17-19)11(8)16-13(18)9-5-6-10(14)21-9/h2-6,19H,1H3,(H2,15,17)(H,16,18)
InChIKeyWDIOFLYJOSXVSP-UHFFFAOYSA-N
XLogP2.29
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.29
H-Bond Donors ≤ 53
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_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-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide (CID 107469649) is 5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide is COc1cccc(/C(N)=N/O)c1NC(=O)c1ccc(Cl)o1.
What is the InChIKey of 5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide?
The InChIKey is WDIOFLYJOSXVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4/c1-20-8-4-2-3-7(12(15)17-19)11(8)16-13(18)9-5-6-10(14)21-9/h2-6,19H,1H3,(H2,15,17)(H,16,18).
What are the key properties of 5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide?
5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide has a molecular weight of 309.71 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-2-carboxamide is sourced from PubChem (CID 107469649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).