[2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate

C21H16N2O5 — CID 46661519

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c3c(cccc13)CC2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O5/c24-19(22-17-6-1-2-7-18(17)23(26)27)12-28-21(25)16-11-10-14-9-8-13-4-3-5-15(16)20(13)14/h1-7,10-11H,8-9,12H2,(H,22,24)
InChIKeyVZDSNAKJTMPOIF-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.64
Rot. Bonds5

About [2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate (PubChem CID 46661519) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
PubChem CID46661519
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
SMILESO=C(COC(=O)c1ccc2c3c(cccc13)CC2)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H16N2O5/c24-19(22-17-6-1-2-7-18(17)23(26)27)12-28-21(25)16-11-10-14-9-8-13-4-3-5-15(16)20(13)14/h1-7,10-11H,8-9,12H2,(H,22,24)
InChIKeyVZDSNAKJTMPOIF-UHFFFAOYSA-N
XLogP3.64
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.64
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-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
CID 16576157
[2-(2-nitroanilino)-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11926863
[2-(2-nitroanilino)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658420
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
CID 7382112
[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837745

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate (CID 46661519) is [2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate is O=C(COC(=O)c1ccc2c3c(cccc13)CC2)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate?
The InChIKey is VZDSNAKJTMPOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c24-19(22-17-6-1-2-7-18(17)23(26)27)12-28-21(25)16-11-10-14-9-8-13-4-3-5-15(16)20(13)14/h1-7,10-11H,8-9,12H2,(H,22,24).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate has a molecular weight of 376.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate is sourced from PubChem (CID 46661519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).