[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

C25H15ClN2O5 — CID 42972946

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C25H15ClN2O5/c1-13(24(31)28-19-9-5-2-6-14(19)12-27)33-25(32)18-11-10-17-20(21(18)26)23(30)16-8-4-3-7-15(16)22(17)29/h2-11,13H,1H3,(H,28,31)
InChIKeyICGSYXCJDVFMCG-UHFFFAOYSA-N
MW458.86 g/mol
LogP4.17
Rot. Bonds4

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 42972946) has the molecular formula C25H15ClN2O5 and a molecular weight of 458.86 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID42972946
Molecular FormulaC25H15ClN2O5
Molecular Weight458.86 g/mol
Exact Mass458.07
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C25H15ClN2O5/c1-13(24(31)28-19-9-5-2-6-14(19)12-27)33-25(32)18-11-10-17-20(21(18)26)23(30)16-8-4-3-7-15(16)22(17)29/h2-11,13H,1H3,(H,28,31)
InChIKeyICGSYXCJDVFMCG-UHFFFAOYSA-N
XLogP4.17
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55417486
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 7980488
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764233
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753085
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 2502868
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864771
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42968491
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 55417993
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009589
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 43056303

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 42972946) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is CC(OC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)C(=O)Nc1ccccc1C#N.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is ICGSYXCJDVFMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN2O5/c1-13(24(31)28-19-9-5-2-6-14(19)12-27)33-25(32)18-11-10-17-20(21(18)26)23(30)16-8-4-3-7-15(16)22(17)29/h2-11,13H,1H3,(H,28,31).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 458.86 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 42972946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).