[2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate

C16H14N2O6 — CID 7568558

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C16H14N2O6/c1-10-2-7-13(14(19)8-10)16(21)24-9-15(20)17-11-3-5-12(6-4-11)18(22)23/h2-8,19H,9H2,1H3,(H,17,20)
InChIKeyMPVBQTBWQZQRSQ-UHFFFAOYSA-N
MW330.30 g/mol
LogP2.40
Rot. Bonds5

About [2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate

[2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (PubChem CID 7568558) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
PubChem CID7568558
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(O)c1
InChIInChI=1S/C16H14N2O6/c1-10-2-7-13(14(19)8-10)16(21)24-9-15(20)17-11-3-5-12(6-4-11)18(22)23/h2-8,19H,9H2,1H3,(H,17,20)
InChIKeyMPVBQTBWQZQRSQ-UHFFFAOYSA-N
XLogP2.40
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 52.40
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 [2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate 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

[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611638
[2-(4-ethylanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611776
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568568
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-hydroxy-4-methylbenzoate
CID 2611743
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7568555
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
[2-(3-chloroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611767
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611502
[2-(4-nitroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014654
[2-(4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149076

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate (CID 7568558) is [2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2)c(O)c1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
The InChIKey is MPVBQTBWQZQRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c1-10-2-7-13(14(19)8-10)16(21)24-9-15(20)17-11-3-5-12(6-4-11)18(22)23/h2-8,19H,9H2,1H3,(H,17,20).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate?
[2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate has a molecular weight of 330.30 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 7568558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).