[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate

C16H14N2O5 — CID 2506640

IUPAC[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14N2O5/c1-11-5-7-12(8-6-11)16(20)23-10-15(19)17-13-3-2-4-14(9-13)18(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyALOCSHADPMQOPR-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.70
Rot. Bonds5

About [2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate

[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate (PubChem CID 2506640) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
PubChem CID2506640
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H14N2O5/c1-11-5-7-12(8-6-11)16(20)23-10-15(19)17-13-3-2-4-14(9-13)18(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyALOCSHADPMQOPR-UHFFFAOYSA-N
XLogP2.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
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

[2-(3-nitroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 7788413
[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502037
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-(3-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856463
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 7696502
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 9008380
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623672
2-(3,5-dimethylphenoxy)-N-(3-nitrophenyl)acetamide
CID 926852
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 18288310

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate (CID 2506640) is [2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
The InChIKey is ALOCSHADPMQOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-11-5-7-12(8-6-11)16(20)23-10-15(19)17-13-3-2-4-14(9-13)18(21)22/h2-9H,10H2,1H3,(H,17,19).
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate?
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate has a molecular weight of 314.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate is sourced from PubChem (CID 2506640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).