[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate

C17H15ClN2O7 — CID 8001693

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O7/c1-25-12-5-10(6-13(8-12)26-2)17(22)27-9-16(21)19-14-4-3-11(18)7-15(14)20(23)24/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyGOVCGFYIVIZHHG-UHFFFAOYSA-N
MW394.77 g/mol
LogP3.06
Rot. Bonds7

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate (PubChem CID 8001693) has the molecular formula C17H15ClN2O7 and a molecular weight of 394.77 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
PubChem CID8001693
Molecular FormulaC17H15ClN2O7
Molecular Weight394.77 g/mol
Exact Mass394.06
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H15ClN2O7/c1-25-12-5-10(6-13(8-12)26-2)17(22)27-9-16(21)19-14-4-3-11(18)7-15(14)20(23)24/h3-8H,9H2,1-2H3,(H,19,21)
InChIKeyGOVCGFYIVIZHHG-UHFFFAOYSA-N
XLogP3.06
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 53.06
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

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7484411
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193519
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7787669
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 9067592
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 24524517
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413396
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate (CID 8001693) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)OCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
The InChIKey is GOVCGFYIVIZHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O7/c1-25-12-5-10(6-13(8-12)26-2)17(22)27-9-16(21)19-14-4-3-11(18)7-15(14)20(23)24/h3-8H,9H2,1-2H3,(H,19,21).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate has a molecular weight of 394.77 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 8001693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).