methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate

C13H12N2O5 — CID 43222339

IUPACmethyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H12N2O5/c1-19-13(16)12-7-6-11(20-12)8-14-9-2-4-10(5-3-9)15(17)18/h2-7,14H,8H2,1H3
InChIKeyOOQCIJGSEUEXKG-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.59
Rot. Bonds5

About methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate

methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate (PubChem CID 43222339) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate
PubChem CID43222339
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Namemethyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H12N2O5/c1-19-13(16)12-7-6-11(20-12)8-14-9-2-4-10(5-3-9)15(17)18/h2-7,14H,8H2,1H3
InChIKeyOOQCIJGSEUEXKG-UHFFFAOYSA-N
XLogP2.59
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
4-ethyl-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 43764272
methyl 5-[(4-bromo-2-nitroanilino)methyl]furan-2-carboxylate
CID 43791230
methyl 5-[(4-fluoro-3-methylanilino)methyl]furan-2-carboxylate
CID 62810209
methyl 5-[(3-iodo-4-methylanilino)methyl]furan-2-carboxylate
CID 43230346
methyl 5-[(2,6-dibromoanilino)methyl]furan-2-carboxylate
CID 107597258
methyl 5-[(3,5-dichloro-4-fluoroanilino)methyl]furan-2-carboxylate
CID 107572628
4-methyl-N-[[5-(4-nitrophenyl)furan-2-yl]methyl]aniline
CID 956234
2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313
methyl 5-[(3-carbamoyl-4-fluoroanilino)methyl]furan-2-carboxylate
CID 43784013
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
methyl 2-[5-[(4-nitroanilino)methyl]thiophen-2-yl]acetate
CID 82886928

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate (CID 43222339) is methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate is COC(=O)c1ccc(CNc2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate?
The InChIKey is OOQCIJGSEUEXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-19-13(16)12-7-6-11(20-12)8-14-9-2-4-10(5-3-9)15(17)18/h2-7,14H,8H2,1H3.
What are the key properties of methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate?
methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate has a molecular weight of 276.25 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-nitroanilino)methyl]furan-2-carboxylate is sourced from PubChem (CID 43222339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).