[2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate

C18H17ClN2O6 — CID 168639343

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate
SMILESO=C(COC(=O)c1cccc(NCC(O)CCl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O6/c19-9-16(22)10-20-14-5-1-4-13(7-14)18(24)27-11-17(23)12-3-2-6-15(8-12)21(25)26/h1-8,16,20,22H,9-11H2
InChIKeyHHIMJXQEGCDLKS-UHFFFAOYSA-N
MW392.80 g/mol
LogP2.65
Rot. Bonds9

About [2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate

[2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate (PubChem CID 168639343) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate
PubChem CID168639343
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate
SMILESO=C(COC(=O)c1cccc(NCC(O)CCl)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN2O6/c19-9-16(22)10-20-14-5-1-4-13(7-14)18(24)27-11-17(23)12-3-2-6-15(8-12)21(25)26/h1-8,16,20,22H,9-11H2
InChIKeyHHIMJXQEGCDLKS-UHFFFAOYSA-N
XLogP2.65
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3-nitrophenyl)-2-oxoethyl] 3-formamidobenzoate
CID 168652711
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(3-nitrophenyl)-2-oxoethyl] 3-chlorobenzoate
CID 2899159
[2-(3-nitrophenyl)-2-oxoethyl] 4-(4-nitrophenoxy)benzoate
CID 23764641
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 3-nitrobenzoate
CID 3375712
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 3-nitrobenzoate
CID 7768657
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-nitrobenzoate
CID 7769380
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
[2-(3-nitrophenyl)-2-oxoethyl] cyclopropanecarboxylate
CID 23742110

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate (CID 168639343) is [2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate is O=C(COC(=O)c1cccc(NCC(O)CCl)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate?
The InChIKey is HHIMJXQEGCDLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O6/c19-9-16(22)10-20-14-5-1-4-13(7-14)18(24)27-11-17(23)12-3-2-6-15(8-12)21(25)26/h1-8,16,20,22H,9-11H2.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate?
[2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate has a molecular weight of 392.80 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 3-[(3-chloro-2-hydroxypropyl)amino]benzoate is sourced from PubChem (CID 168639343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).