N-benzyl-N-methoxy-5-nitrofuran-2-amine

C12H12N2O4 — CID 174830147

IUPACN-benzyl-N-methoxy-5-nitrofuran-2-amine
SMILESCON(Cc1ccccc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H12N2O4/c1-17-13(9-10-5-3-2-4-6-10)11-7-8-12(18-11)14(15)16/h2-8H,9H2,1H3
InChIKeyOJOVTEBCLMKYCM-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.76
Rot. Bonds5

About N-benzyl-N-methoxy-5-nitrofuran-2-amine

N-benzyl-N-methoxy-5-nitrofuran-2-amine (PubChem CID 174830147) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-benzyl-N-methoxy-5-nitrofuran-2-amine.

Molecular Properties

Compound NameN-benzyl-N-methoxy-5-nitrofuran-2-amine
PubChem CID174830147
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC NameN-benzyl-N-methoxy-5-nitrofuran-2-amine
SMILESCON(Cc1ccccc1)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H12N2O4/c1-17-13(9-10-5-3-2-4-6-10)11-7-8-12(18-11)14(15)16/h2-8H,9H2,1H3
InChIKeyOJOVTEBCLMKYCM-UHFFFAOYSA-N
XLogP2.76
TPSA68.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-N-methoxy-5-nitrofuran-2-amine?
The IUPAC name of N-benzyl-N-methoxy-5-nitrofuran-2-amine (CID 174830147) is N-benzyl-N-methoxy-5-nitrofuran-2-amine.
What is the SMILES notation for N-benzyl-N-methoxy-5-nitrofuran-2-amine?
The canonical SMILES for N-benzyl-N-methoxy-5-nitrofuran-2-amine is CON(Cc1ccccc1)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-benzyl-N-methoxy-5-nitrofuran-2-amine?
The InChIKey is OJOVTEBCLMKYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-13(9-10-5-3-2-4-6-10)11-7-8-12(18-11)14(15)16/h2-8H,9H2,1H3.
What are the key properties of N-benzyl-N-methoxy-5-nitrofuran-2-amine?
N-benzyl-N-methoxy-5-nitrofuran-2-amine has a molecular weight of 248.24 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methoxy-5-nitrofuran-2-amine is sourced from PubChem (CID 174830147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).