[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate

C17H13BrClN3O6 — CID 35643288

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13BrClN3O6/c18-11-3-1-10(2-4-11)17(25)20-8-16(24)28-9-15(23)21-13-6-5-12(19)7-14(13)22(26)27/h1-7H,8-9H2,(H,20,25)(H,21,23)
InChIKeyCJGARVUNEKAHDZ-UHFFFAOYSA-N
MW470.66 g/mol
LogP2.92
Rot. Bonds7

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate (PubChem CID 35643288) has the molecular formula C17H13BrClN3O6 and a molecular weight of 470.66 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
PubChem CID35643288
Molecular FormulaC17H13BrClN3O6
Molecular Weight470.66 g/mol
Exact Mass468.97
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13BrClN3O6/c18-11-3-1-10(2-4-11)17(25)20-8-16(24)28-9-15(23)21-13-6-5-12(19)7-14(13)22(26)27/h1-7H,8-9H2,(H,20,25)(H,21,23)
InChIKeyCJGARVUNEKAHDZ-UHFFFAOYSA-N
XLogP2.92
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.66
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]acetate
CID 2397372
2-(4-bromoanilino)-N-(4-chloro-2-nitrophenyl)acetamide
CID 7492495
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 42012447
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878304
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 36533829
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759377
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969518
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23851547
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854403
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2377984
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791752

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate (CID 35643288) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate is O=C(COC(=O)CNC(=O)c1ccc(Br)cc1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The InChIKey is CJGARVUNEKAHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O6/c18-11-3-1-10(2-4-11)17(25)20-8-16(24)28-9-15(23)21-13-6-5-12(19)7-14(13)22(26)27/h1-7H,8-9H2,(H,20,25)(H,21,23).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate has a molecular weight of 470.66 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate is sourced from PubChem (CID 35643288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).