[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

C17H15Cl2N3O6 — CID 35986410

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H15Cl2N3O6/c18-12-2-1-3-13(19)16(12)21-15(24)9-28-17(25)11-8-10(22(26)27)4-5-14(11)20-6-7-23/h1-5,8,20,23H,6-7,9H2,(H,21,24)
InChIKeyXLTLEOQLWAXSRX-UHFFFAOYSA-N
MW428.23 g/mol
LogP3.10
Rot. Bonds8

About [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate

[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 35986410) has the molecular formula C17H15Cl2N3O6 and a molecular weight of 428.23 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID35986410
Molecular FormulaC17H15Cl2N3O6
Molecular Weight428.23 g/mol
Exact Mass427.03
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H15Cl2N3O6/c18-12-2-1-3-13(19)16(12)21-15(24)9-28-17(25)11-8-10(22(26)27)4-5-14(11)20-6-7-23/h1-5,8,20,23H,6-7,9H2,(H,21,24)
InChIKeyXLTLEOQLWAXSRX-UHFFFAOYSA-N
XLogP3.10
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.23
LogP ≤ 53.10
H-Bond Donors ≤ 53
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

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 16796855
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684906
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 3659043
[2-oxo-2-(propylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7983287
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 4233194
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2700954
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2466626
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 3373500
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2,3-dichlorobenzoate
CID 8002328
2-O-[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506303

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 35986410) is [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is XLTLEOQLWAXSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O6/c18-12-2-1-3-13(19)16(12)21-15(24)9-28-17(25)11-8-10(22(26)27)4-5-14(11)20-6-7-23/h1-5,8,20,23H,6-7,9H2,(H,21,24).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 428.23 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 35986410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).