1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate

C18H16N2O5 — CID 134033342

IUPAC1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])OCc1cc2ccccc2o1
InChIInChI=1S/C18H16N2O5/c21-18(9-10-19-15-6-2-3-7-16(15)20(22)23)24-12-14-11-13-5-1-4-8-17(13)25-14/h1-8,11,19H,9-10,12H2
InChIKeyQWWNCHUJEREWQP-UHFFFAOYSA-N
MW340.34 g/mol
LogP3.89
Rot. Bonds7

About 1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate

1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate (PubChem CID 134033342) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate.

Molecular Properties

Compound Name1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate
PubChem CID134033342
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])OCc1cc2ccccc2o1
InChIInChI=1S/C18H16N2O5/c21-18(9-10-19-15-6-2-3-7-16(15)20(22)23)24-12-14-11-13-5-1-4-8-17(13)25-14/h1-8,11,19H,9-10,12H2
InChIKeyQWWNCHUJEREWQP-UHFFFAOYSA-N
XLogP3.89
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.89
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

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 3-(2-nitroanilino)propanoate
CID 55517902
[3-[2-(1-benzofuran-2-yl)ethylamino]-4-nitrophenyl]methanol
CID 133437926
3-[2-(2-nitroanilino)acetyl]chromen-2-one
CID 4625823
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate
CID 55517665
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
ethyl 3-(1-benzofuran-2-ylmethylamino)propanoate
CID 53397244
2-methylidene-4-(2-nitroanilino)butanoic acid
CID 23139707
methyl 4-[3-(2-nitroanilino)propanoyloxy]benzoate
CID 16797635
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
1-benzofuran-2-ylmethyl 2-(4-cyanophenoxy)acetate
CID 27148547
2-(2-nitroanilino)ethylazanium iodide
CID 158180928
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate?
The IUPAC name of 1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate (CID 134033342) is 1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate.
What is the SMILES notation for 1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate?
The canonical SMILES for 1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate is O=C(CCNc1ccccc1[N+](=O)[O-])OCc1cc2ccccc2o1.
What is the InChIKey of 1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate?
The InChIKey is QWWNCHUJEREWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-18(9-10-19-15-6-2-3-7-16(15)20(22)23)24-12-14-11-13-5-1-4-8-17(13)25-14/h1-8,11,19H,9-10,12H2.
What are the key properties of 1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate?
1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate has a molecular weight of 340.34 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylmethyl 3-(2-nitroanilino)propanoate is sourced from PubChem (CID 134033342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).