[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

C19H16ClN3O7 — CID 46792232

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCC(OC(=O)CN1C(=O)COc2ccccc21)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H16ClN3O7/c1-11(19(26)21-14-8-12(23(27)28)6-7-13(14)20)30-18(25)9-22-15-4-2-3-5-16(15)29-10-17(22)24/h2-8,11H,9-10H2,1H3,(H,21,26)
InChIKeySGABUSKHFDGGLJ-UHFFFAOYSA-N
MW433.80 g/mol
LogP2.54
Rot. Bonds6

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 46792232) has the molecular formula C19H16ClN3O7 and a molecular weight of 433.80 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID46792232
Molecular FormulaC19H16ClN3O7
Molecular Weight433.80 g/mol
Exact Mass433.07
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCC(OC(=O)CN1C(=O)COc2ccccc21)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H16ClN3O7/c1-11(19(26)21-14-8-12(23(27)28)6-7-13(14)20)30-18(25)9-22-15-4-2-3-5-16(15)29-10-17(22)24/h2-8,11H,9-10H2,1H3,(H,21,26)
InChIKeySGABUSKHFDGGLJ-UHFFFAOYSA-N
XLogP2.54
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.80
LogP ≤ 52.54
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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Related Compounds

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55380153
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46630297
N-(2,5-dichlorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 17430908
[1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321705
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 45352576
N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18886636
2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886672
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8959272
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 5128347
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518670
N-(2-chlorophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2993365

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate (CID 46792232) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is CC(OC(=O)CN1C(=O)COc2ccccc21)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is SGABUSKHFDGGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O7/c1-11(19(26)21-14-8-12(23(27)28)6-7-13(14)20)30-18(25)9-22-15-4-2-3-5-16(15)29-10-17(22)24/h2-8,11H,9-10H2,1H3,(H,21,26).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 433.80 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 46792232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).