[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate

C15H10ClN3O7 — CID 7787430

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClN3O7/c16-9-5-6-12(18(22)23)10(7-9)15(21)26-8-14(20)17-11-3-1-2-4-13(11)19(24)25/h1-7H,8H2,(H,17,20)
InChIKeyKAEGKDYOSYQEEO-UHFFFAOYSA-N
MW379.71 g/mol
LogP2.95
Rot. Bonds6

About [2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate

[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate (PubChem CID 7787430) has the molecular formula C15H10ClN3O7 and a molecular weight of 379.71 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
PubChem CID7787430
Molecular FormulaC15H10ClN3O7
Molecular Weight379.71 g/mol
Exact Mass379.02
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H10ClN3O7/c16-9-5-6-12(18(22)23)10(7-9)15(21)26-8-14(20)17-11-3-1-2-4-13(11)19(24)25/h1-7H,8H2,(H,17,20)
InChIKeyKAEGKDYOSYQEEO-UHFFFAOYSA-N
XLogP2.95
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.71
LogP ≤ 52.95
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-(2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864641
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2356570
[2-(2-nitroanilino)-2-oxoethyl] 2-fluorobenzoate
CID 5127154
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3969674
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763878
[2-(2-nitroanilino)-2-oxoethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 30966205
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7723969
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2554112
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate (CID 7787430) is [2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate is O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is KAEGKDYOSYQEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O7/c16-9-5-6-12(18(22)23)10(7-9)15(21)26-8-14(20)17-11-3-1-2-4-13(11)19(24)25/h1-7H,8H2,(H,17,20).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate?
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 379.71 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 7787430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).