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

C11H10N2O3 — CID 12957245

IUPACN-[(5-nitrofuran-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccccc2)o1
InChIInChI=1S/C11H10N2O3/c14-13(15)11-7-6-10(16-11)8-12-9-4-2-1-3-5-9/h1-7,12H,8H2
InChIKeyBBVWVJCXANBEPL-UHFFFAOYSA-N
MW218.21 g/mol
LogP2.80
Rot. Bonds4

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

N-[(5-nitrofuran-2-yl)methyl]aniline (PubChem CID 12957245) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is N-[(5-nitrofuran-2-yl)methyl]aniline.

Molecular Properties

Compound NameN-[(5-nitrofuran-2-yl)methyl]aniline
PubChem CID12957245
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC NameN-[(5-nitrofuran-2-yl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2ccccc2)o1
InChIInChI=1S/C11H10N2O3/c14-13(15)11-7-6-10(16-11)8-12-9-4-2-1-3-5-9/h1-7,12H,8H2
InChIKeyBBVWVJCXANBEPL-UHFFFAOYSA-N
XLogP2.80
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.80
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-[(5-nitrofuran-2-yl)methyl]aniline?
The IUPAC name of N-[(5-nitrofuran-2-yl)methyl]aniline (CID 12957245) is N-[(5-nitrofuran-2-yl)methyl]aniline.
What is the SMILES notation for N-[(5-nitrofuran-2-yl)methyl]aniline?
The canonical SMILES for N-[(5-nitrofuran-2-yl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2ccccc2)o1.
What is the InChIKey of N-[(5-nitrofuran-2-yl)methyl]aniline?
The InChIKey is BBVWVJCXANBEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-13(15)11-7-6-10(16-11)8-12-9-4-2-1-3-5-9/h1-7,12H,8H2.
What are the key properties of N-[(5-nitrofuran-2-yl)methyl]aniline?
N-[(5-nitrofuran-2-yl)methyl]aniline has a molecular weight of 218.21 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-nitrofuran-2-yl)methyl]aniline is sourced from PubChem (CID 12957245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).