[2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

C19H18ClN3O6 — CID 16542150

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O6/c20-13-1-3-14(4-2-13)21-18(24)12-29-19(25)16-11-15(23(26)27)5-6-17(16)22-7-9-28-10-8-22/h1-6,11H,7-10,12H2,(H,21,24)
InChIKeyUSUIBUSVNIIEQC-UHFFFAOYSA-N
MW419.82 g/mol
LogP2.88
Rot. Bonds6

About [2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate

[2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 16542150) has the molecular formula C19H18ClN3O6 and a molecular weight of 419.82 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID16542150
Molecular FormulaC19H18ClN3O6
Molecular Weight419.82 g/mol
Exact Mass419.09
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN3O6/c20-13-1-3-14(4-2-13)21-18(24)12-29-19(25)16-11-15(23(26)27)5-6-17(16)22-7-9-28-10-8-22/h1-6,11H,7-10,12H2,(H,21,24)
InChIKeyUSUIBUSVNIIEQC-UHFFFAOYSA-N
XLogP2.88
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.82
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate (CID 16542150) is [2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)Nc1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is USUIBUSVNIIEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O6/c20-13-1-3-14(4-2-13)21-18(24)12-29-19(25)16-11-15(23(26)27)5-6-17(16)22-7-9-28-10-8-22/h1-6,11H,7-10,12H2,(H,21,24).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate?
[2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 419.82 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 16542150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).