5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid

C13H12N2O5 — CID 104608875

IUPAC5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H12N2O5/c16-13(17)10-5-12(20-8-10)7-14-6-9-2-1-3-11(4-9)15(18)19/h1-5,8,14H,6-7H2,(H,16,17)
InChIKeyQIRDHYJPEMHSHS-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.18
Rot. Bonds6

About 5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid

5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid (PubChem CID 104608875) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
PubChem CID104608875
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CNCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H12N2O5/c16-13(17)10-5-12(20-8-10)7-14-6-9-2-1-3-11(4-9)15(18)19/h1-5,8,14H,6-7H2,(H,16,17)
InChIKeyQIRDHYJPEMHSHS-UHFFFAOYSA-N
XLogP2.18
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.18
H-Bond Donors ≤ 52
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

N-(furan-2-ylmethyl)-1-(3-nitrophenyl)methanamine;hydrochloride
CID 17331715
N-[(5-methylfuran-2-yl)methyl]-1-(3-nitrophenyl)methanamine
CID 62504349
5-[[(4-bromophenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608030
5-[(2-cyano-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608559
5-[(2-bromo-4-nitroanilino)methyl]furan-3-carboxylic acid
CID 104608557
5-(3-nitrophenyl)furan-3-carboxylic acid
CID 90487469
2-ethyl-2-[[(3-nitrophenyl)methylamino]methyl]butanoic acid
CID 122129212
[2-[[(3-nitrophenyl)methylamino]methyl]phenyl]methanol
CID 110906061
N-[(3,4-dibromophenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 115693133
5-[[(2-methoxyphenyl)methylamino]methyl]furan-3-carboxylic acid
CID 104607925
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid (CID 104608875) is 5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid is O=C(O)c1coc(CNCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid?
The InChIKey is QIRDHYJPEMHSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-13(17)10-5-12(20-8-10)7-14-6-9-2-1-3-11(4-9)15(18)19/h1-5,8,14H,6-7H2,(H,16,17).
What are the key properties of 5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid?
5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid has a molecular weight of 276.25 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-nitrophenyl)methylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).