[1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate

C23H18N2O6 — CID 4111552

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
SMILESCC(OC(=O)C1c2ccccc2Oc2ccccc21)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N2O6/c1-14(22(26)24-15-7-6-8-16(13-15)25(28)29)30-23(27)21-17-9-2-4-11-19(17)31-20-12-5-3-10-18(20)21/h2-14,21H,1H3,(H,24,26)
InChIKeyLXNKKWLBTIMBFT-UHFFFAOYSA-N
MW418.41 g/mol
LogP4.40
Rot. Bonds5

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate (PubChem CID 4111552) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
PubChem CID4111552
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
SMILESCC(OC(=O)C1c2ccccc2Oc2ccccc21)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H18N2O6/c1-14(22(26)24-15-7-6-8-16(13-15)25(28)29)30-23(27)21-17-9-2-4-11-19(17)31-20-12-5-3-10-18(20)21/h2-14,21H,1H3,(H,24,26)
InChIKeyLXNKKWLBTIMBFT-UHFFFAOYSA-N
XLogP4.40
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
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'}

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Related Compounds

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 2573686
1-(3-nitrophenyl)-3-(9H-xanthene-9-carbonylamino)thiourea
CID 3695354
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 31856768
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2626072
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 2625561
(2R)-N-(3-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38925963
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(2,2-dimethylpropanoylamino)propanoate
CID 18278250
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46818314
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 2445849
(2S)-2-(2-chlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 2631902
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate (CID 4111552) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate is CC(OC(=O)C1c2ccccc2Oc2ccccc21)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?
The InChIKey is LXNKKWLBTIMBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6/c1-14(22(26)24-15-7-6-8-16(13-15)25(28)29)30-23(27)21-17-9-2-4-11-19(17)31-20-12-5-3-10-18(20)21/h2-14,21H,1H3,(H,24,26).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate has a molecular weight of 418.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 4111552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).