[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate

C19H19ClN4O6 — CID 55405046

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCC(C)NC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O6/c1-11(2)21-19(27)23-14-6-4-3-5-13(14)18(26)30-10-17(25)22-15-8-7-12(20)9-16(15)24(28)29/h3-9,11H,10H2,1-2H3,(H,22,25)(H2,21,23,27)
InChIKeyNXZPMNULVUNTGN-UHFFFAOYSA-N
MW434.84 g/mol
LogP3.57
Rot. Bonds7

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate (PubChem CID 55405046) has the molecular formula C19H19ClN4O6 and a molecular weight of 434.84 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
PubChem CID55405046
Molecular FormulaC19H19ClN4O6
Molecular Weight434.84 g/mol
Exact Mass434.10
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
SMILESCC(C)NC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O6/c1-11(2)21-19(27)23-14-6-4-3-5-13(14)18(26)30-10-17(25)22-15-8-7-12(20)9-16(15)24(28)29/h3-9,11H,10H2,1-2H3,(H,22,25)(H2,21,23,27)
InChIKeyNXZPMNULVUNTGN-UHFFFAOYSA-N
XLogP3.57
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.84
LogP ≤ 53.57
H-Bond Donors ≤ 53
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

[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55404987
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867739
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 46610007
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405291
[2-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46811996
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate (CID 55405046) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate is CC(C)NC(=O)Nc1ccccc1C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
The InChIKey is NXZPMNULVUNTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O6/c1-11(2)21-19(27)23-14-6-4-3-5-13(14)18(26)30-10-17(25)22-15-8-7-12(20)9-16(15)24(28)29/h3-9,11H,10H2,1-2H3,(H,22,25)(H2,21,23,27).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate has a molecular weight of 434.84 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate is sourced from PubChem (CID 55405046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).