N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide

C13H13N3O4 — CID 107469648

IUPACN-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide
SMILESCOc1cccc(/C(N)=N/O)c1NC(=O)c1ccoc1
InChIInChI=1S/C13H13N3O4/c1-19-10-4-2-3-9(12(14)16-18)11(10)15-13(17)8-5-6-20-7-8/h2-7,18H,1H3,(H2,14,16)(H,15,17)
InChIKeyXCBJNRAGVRHGOO-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.63
Rot. Bonds4

About N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide

N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide (PubChem CID 107469648) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide
PubChem CID107469648
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC NameN-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide
SMILESCOc1cccc(/C(N)=N/O)c1NC(=O)c1ccoc1
InChIInChI=1S/C13H13N3O4/c1-19-10-4-2-3-9(12(14)16-18)11(10)15-13(17)8-5-6-20-7-8/h2-7,18H,1H3,(H2,14,16)(H,15,17)
InChIKeyXCBJNRAGVRHGOO-UHFFFAOYSA-N
XLogP1.63
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.63
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 N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide?
The IUPAC name of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide (CID 107469648) is N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide.
What is the SMILES notation for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide?
The canonical SMILES for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide is COc1cccc(/C(N)=N/O)c1NC(=O)c1ccoc1.
What is the InChIKey of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide?
The InChIKey is XCBJNRAGVRHGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-19-10-4-2-3-9(12(14)16-18)11(10)15-13(17)8-5-6-20-7-8/h2-7,18H,1H3,(H2,14,16)(H,15,17).
What are the key properties of N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide?
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide has a molecular weight of 275.26 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(Z)-N'-hydroxycarbamimidoyl]-6-methoxyphenyl]furan-3-carboxamide is sourced from PubChem (CID 107469648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).