[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C18H15ClN2O7 — CID 7523432

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O7/c1-10(17(22)20-12-4-2-11(19)3-5-12)28-18(23)13-8-15-16(27-7-6-26-15)9-14(13)21(24)25/h2-5,8-10H,6-7H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyZAGTZSUALXEPGW-JTQLQIEISA-N
MW406.78 g/mol
LogP3.20
Rot. Bonds5

About [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 7523432) has the molecular formula C18H15ClN2O7 and a molecular weight of 406.78 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID7523432
Molecular FormulaC18H15ClN2O7
Molecular Weight406.78 g/mol
Exact Mass406.06
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESC[C@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O7/c1-10(17(22)20-12-4-2-11(19)3-5-12)28-18(23)13-8-15-16(27-7-6-26-15)9-14(13)21(24)25/h2-5,8-10H,6-7H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyZAGTZSUALXEPGW-JTQLQIEISA-N
XLogP3.20
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.78
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Launch Full Analysis

Related Compounds

[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966224
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8939925
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194045
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940039
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796768
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580174
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18092088
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7865891
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940105
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664048
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 7149004

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 7523432) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is C[C@H](OC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is ZAGTZSUALXEPGW-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15ClN2O7/c1-10(17(22)20-12-4-2-11(19)3-5-12)28-18(23)13-8-15-16(27-7-6-26-15)9-14(13)21(24)25/h2-5,8-10H,6-7H2,1H3,(H,20,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 406.78 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 7523432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).