N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide

C13H12N2O4 — CID 773665

IUPACN-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCc2ccco2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4/c1-9-11(5-2-6-12(9)15(17)18)13(16)14-8-10-4-3-7-19-10/h2-7H,8H2,1H3,(H,14,16)
InChIKeyPJVJJNVITAUWGX-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.43
Rot. Bonds4

About N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide

N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide (PubChem CID 773665) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide
PubChem CID773665
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC NameN-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NCc2ccco2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O4/c1-9-11(5-2-6-12(9)15(17)18)13(16)14-8-10-4-3-7-19-10/h2-7H,8H2,1H3,(H,14,16)
InChIKeyPJVJJNVITAUWGX-UHFFFAOYSA-N
XLogP2.43
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide (CID 773665) is N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NCc2ccco2)cccc1[N+](=O)[O-].
What is the InChIKey of N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide?
The InChIKey is PJVJJNVITAUWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-9-11(5-2-6-12(9)15(17)18)13(16)14-8-10-4-3-7-19-10/h2-7H,8H2,1H3,(H,14,16).
What are the key properties of N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide?
N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide has a molecular weight of 260.25 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 773665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).