N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline

C13H14N2O3 — CID 62344545

IUPACN-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline
SMILESCCc1ccc(CNc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H14N2O3/c1-2-10-7-8-11(18-10)9-14-12-5-3-4-6-13(12)15(16)17/h3-8,14H,2,9H2,1H3
InChIKeyRELQISVYBBAQOR-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.36
Rot. Bonds5

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

N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline (PubChem CID 62344545) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline
PubChem CID62344545
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline
SMILESCCc1ccc(CNc2ccccc2[N+](=O)[O-])o1
InChIInChI=1S/C13H14N2O3/c1-2-10-7-8-11(18-10)9-14-12-5-3-4-6-13(12)15(16)17/h3-8,14H,2,9H2,1H3
InChIKeyRELQISVYBBAQOR-UHFFFAOYSA-N
XLogP3.36
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.36
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
4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol
CID 62345637
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615
N-[(5-ethylfuran-2-yl)methyl]-2-ethylsulfonylaniline
CID 62346709
N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
CID 62345097
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
2-methoxy-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 12957246
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
N-[(5-ethylfuran-2-yl)methyl]-2,3-difluoroaniline
CID 55062030
N-[(5-ethylfuran-2-yl)methyl]-2-propoxyaniline
CID 62346504
N-[[2-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 62950463

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline?
The IUPAC name of N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline (CID 62344545) is N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline is CCc1ccc(CNc2ccccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline?
The InChIKey is RELQISVYBBAQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-10-7-8-11(18-10)9-14-12-5-3-4-6-13(12)15(16)17/h3-8,14H,2,9H2,1H3.
What are the key properties of N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline?
N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline has a molecular weight of 246.27 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 62344545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).