[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate

C24H18N2O5 — CID 7786599

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESC[C@@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H18N2O5/c1-15(23(27)25-20-12-6-7-13-21(20)26(29)30)31-24(28)22-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)22/h2-15H,1H3,(H,25,27)/t15-/m1/s1
InChIKeyALOXOMKBTCAYNA-OAHLLOKOSA-N
MW414.42 g/mol
LogP5.09
Rot. Bonds5

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate (PubChem CID 7786599) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
PubChem CID7786599
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
SMILESC[C@@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H18N2O5/c1-15(23(27)25-20-12-6-7-13-21(20)26(29)30)31-24(28)22-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)22/h2-15H,1H3,(H,25,27)/t15-/m1/s1
InChIKeyALOXOMKBTCAYNA-OAHLLOKOSA-N
XLogP5.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.09
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33273777
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009629
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 55394565
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009627
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7439217
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7440210
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549942
(2S)-2-naphthalen-1-yloxy-N-(2-nitrophenyl)propanamide
CID 7851042
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612386
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927193

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate (CID 7786599) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate is C[C@@H](OC(=O)c1c2ccccc2cc2ccccc12)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
The InChIKey is ALOXOMKBTCAYNA-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-15(23(27)25-20-12-6-7-13-21(20)26(29)30)31-24(28)22-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)22/h2-15H,1H3,(H,25,27)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate is sourced from PubChem (CID 7786599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).