N'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide

C12H11N3O4 — CID 54134243

IUPACN'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide
SMILESN/C(=N\Cc1ccco1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H11N3O4/c13-12(14-7-9-2-1-5-19-9)8-3-4-10(15(17)18)11(16)6-8/h1-6,16H,7H2,(H2,13,14)
InChIKeyNWNSOAXKQFCSHH-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.80
Rot. Bonds4

About N'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide

N'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide (PubChem CID 54134243) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is N'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide.

Molecular Properties

Compound NameN'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide
PubChem CID54134243
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC NameN'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide
SMILESN/C(=N\Cc1ccco1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C12H11N3O4/c13-12(14-7-9-2-1-5-19-9)8-3-4-10(15(17)18)11(16)6-8/h1-6,16H,7H2,(H2,13,14)
InChIKeyNWNSOAXKQFCSHH-UHFFFAOYSA-N
XLogP1.80
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
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': 'nitro_group', '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'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide?
The IUPAC name of N'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide (CID 54134243) is N'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide.
What is the SMILES notation for N'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide?
The canonical SMILES for N'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide is N/C(=N\Cc1ccco1)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of N'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide?
The InChIKey is NWNSOAXKQFCSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c13-12(14-7-9-2-1-5-19-9)8-3-4-10(15(17)18)11(16)6-8/h1-6,16H,7H2,(H2,13,14).
What are the key properties of N'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide?
N'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide has a molecular weight of 261.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(furan-2-ylmethyl)-3-hydroxy-4-nitrobenzenecarboximidamide is sourced from PubChem (CID 54134243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).