3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid

C16H16N2O7 — CID 119185523

IUPAC3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid
SMILESCOCC(NC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1)c1ccc(C)o1
InChIInChI=1S/C16H16N2O7/c1-9-3-4-14(25-9)13(8-24-2)17-15(19)10-5-11(16(20)21)7-12(6-10)18(22)23/h3-7,13H,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyNFFKHGWIQPBXBI-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.31
Rot. Bonds7

About 3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid

3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid (PubChem CID 119185523) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is 3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid
PubChem CID119185523
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid
SMILESCOCC(NC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1)c1ccc(C)o1
InChIInChI=1S/C16H16N2O7/c1-9-3-4-14(25-9)13(8-24-2)17-15(19)10-5-11(16(20)21)7-12(6-10)18(22)23/h3-7,13H,8H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyNFFKHGWIQPBXBI-UHFFFAOYSA-N
XLogP2.31
TPSA131.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
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'}

Analyze 3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
3-(1-ethylsulfonylpropan-2-ylcarbamoyl)-5-nitrobenzoic acid
CID 119185338
N-[2-methoxy-1-(5-methylfuran-2-yl)ethyl]-3-pyrazol-1-ylbenzamide
CID 71983216
N-[2-methoxy-1-(5-methylfuran-2-yl)ethyl]-4-methyl-2-nitroaniline
CID 133346825
4-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673694
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121
[3-acetyloxy-2-[[3-(1,3-diacetyloxypropan-2-ylcarbamoyl)-5-nitrobenzoyl]amino]propyl] acetate
CID 22505894
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
ethyl 3-[(3-ethoxy-3-oxo-1-phenylpropyl)carbamoyl]-5-nitrobenzoate
CID 48587625
4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide
CID 102561312
ethyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamoyl]-5-nitrobenzoate
CID 9296949

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid?
The IUPAC name of 3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid (CID 119185523) is 3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid?
The canonical SMILES for 3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid is COCC(NC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1)c1ccc(C)o1.
What is the InChIKey of 3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid?
The InChIKey is NFFKHGWIQPBXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-9-3-4-14(25-9)13(8-24-2)17-15(19)10-5-11(16(20)21)7-12(6-10)18(22)23/h3-7,13H,8H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid?
3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid has a molecular weight of 348.31 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-1-(5-methylfuran-2-yl)ethyl]carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 119185523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).