2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline

C13H14N2O3 — CID 43719615

IUPAC2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
SMILESCc1ccc(CNc2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C13H14N2O3/c1-9-6-7-11(18-9)8-14-12-4-3-5-13(10(12)2)15(16)17/h3-7,14H,8H2,1-2H3
InChIKeyXKHCDYKUXYWVJX-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.42
Rot. Bonds4

About 2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline

2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline (PubChem CID 43719615) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline.

Molecular Properties

Compound Name2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
PubChem CID43719615
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
SMILESCc1ccc(CNc2cccc([N+](=O)[O-])c2C)o1
InChIInChI=1S/C13H14N2O3/c1-9-6-7-11(18-9)8-14-12-4-3-5-13(10(12)2)15(16)17/h3-7,14H,8H2,1-2H3
InChIKeyXKHCDYKUXYWVJX-UHFFFAOYSA-N
XLogP3.42
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.42
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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Related Compounds

N-[(5-methylfuran-2-yl)methyl]-2-nitroaniline
CID 14182881
2-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-nitroaniline
CID 43719623
1-N-methyl-3-N-[(5-methylfuran-2-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80832675
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline
CID 62344545
2-methyl-3-nitro-N-(pyridazin-3-ylmethyl)aniline
CID 106896610
N-[(5-methylfuran-2-yl)methyl]-1-(2-nitrophenyl)ethanamine
CID 55081882
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
2-methyl-3-nitro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62472587
2-methyl-3-nitro-N-(pyrazin-2-ylmethyl)aniline
CID 62763058
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
2-methyl-3-nitro-N-octylaniline
CID 43719582

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline?
The IUPAC name of 2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline (CID 43719615) is 2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline.
What is the SMILES notation for 2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline?
The canonical SMILES for 2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline is Cc1ccc(CNc2cccc([N+](=O)[O-])c2C)o1.
What is the InChIKey of 2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline?
The InChIKey is XKHCDYKUXYWVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-6-7-11(18-9)8-14-12-4-3-5-13(10(12)2)15(16)17/h3-7,14H,8H2,1-2H3.
What are the key properties of 2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline?
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline has a molecular weight of 246.27 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline is sourced from PubChem (CID 43719615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).