4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol

C13H14N2O4 — CID 62345637

IUPAC4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol
SMILESCCc1ccc(CNc2ccc(O)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H14N2O4/c1-2-10-4-5-11(19-10)8-14-12-6-3-9(16)7-13(12)15(17)18/h3-7,14,16H,2,8H2,1H3
InChIKeyWSJHCGKHQNUQCA-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.07
Rot. Bonds5

About 4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol

4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol (PubChem CID 62345637) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol.

Molecular Properties

Compound Name4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol
PubChem CID62345637
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol
SMILESCCc1ccc(CNc2ccc(O)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H14N2O4/c1-2-10-4-5-11(19-10)8-14-12-6-3-9(16)7-13(12)15(17)18/h3-7,14,16H,2,8H2,1H3
InChIKeyWSJHCGKHQNUQCA-UHFFFAOYSA-N
XLogP3.07
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-ethylfuran-2-yl)methyl]-2-nitroaniline
CID 62344545
N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
CID 62345097
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline
CID 43781463
methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate
CID 43791230
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol
CID 81411844
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2-nitroaniline
CID 43746586
4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol
CID 102834080
4-(methylamino)-3-nitrophenol
CID 22832045
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol
CID 66410058
4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid
CID 106372970

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol?
The IUPAC name of 4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol (CID 62345637) is 4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol.
What is the SMILES notation for 4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol?
The canonical SMILES for 4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol is CCc1ccc(CNc2ccc(O)cc2[N+](=O)[O-])o1.
What is the InChIKey of 4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol?
The InChIKey is WSJHCGKHQNUQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-2-10-4-5-11(19-10)8-14-12-6-3-9(16)7-13(12)15(17)18/h3-7,14,16H,2,8H2,1H3.
What are the key properties of 4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol?
4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol has a molecular weight of 262.27 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol is sourced from PubChem (CID 62345637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).