2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline

C12H12N2O4 — CID 12957246

IUPAC2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
SMILESCOc1ccccc1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H12N2O4/c1-17-11-5-3-2-4-10(11)13-8-9-6-7-12(18-9)14(15)16/h2-7,13H,8H2,1H3
InChIKeyORPBAHNULVJLHE-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.81
Rot. Bonds5

About 2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline

2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline (PubChem CID 12957246) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
PubChem CID12957246
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
SMILESCOc1ccccc1NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H12N2O4/c1-17-11-5-3-2-4-10(11)13-8-9-6-7-12(18-9)14(15)16/h2-7,13H,8H2,1H3
InChIKeyORPBAHNULVJLHE-UHFFFAOYSA-N
XLogP2.81
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
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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Related Compounds

2-methoxy-5-methyl-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43761092
2-methoxy-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956268
4-methoxy-3-[(5-nitrofuran-2-yl)methylamino]benzoic acid
CID 63744142
2,4-dibromo-5-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 103412105
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]pyridin-3-amine
CID 43786255
5-[(2-methoxyanilino)methyl]furan-2-carbonitrile
CID 115742740
N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
CID 62345097
2-ethoxy-N-[(5-nitrofuran-2-yl)methyl]pyridin-3-amine
CID 43784052
methyl 3-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43788035
N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline
CID 62344545
methyl 4-fluoro-3-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43781200
methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43779971

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline?
The IUPAC name of 2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline (CID 12957246) is 2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline.
What is the SMILES notation for 2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline?
The canonical SMILES for 2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline is COc1ccccc1NCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline?
The InChIKey is ORPBAHNULVJLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-17-11-5-3-2-4-10(11)13-8-9-6-7-12(18-9)14(15)16/h2-7,13H,8H2,1H3.
What are the key properties of 2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline?
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline has a molecular weight of 248.24 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline is sourced from PubChem (CID 12957246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).