[2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate

C21H13Br2ClN2O5 — CID 134140579

IUPAC[2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate
SMILESO=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H13Br2ClN2O5/c22-13-8-12(9-19(27)25-14-4-3-5-15(11-14)26(29)30)20(17(23)10-13)31-21(28)16-6-1-2-7-18(16)24/h1-8,10-11H,9H2,(H,25,27)
InChIKeyOODSHSDOVLVKOV-UHFFFAOYSA-N
MW568.61 g/mol
LogP6.17
Rot. Bonds6

About [2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate

[2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate (PubChem CID 134140579) has the molecular formula C21H13Br2ClN2O5 and a molecular weight of 568.61 g/mol. Its IUPAC name is [2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate
PubChem CID134140579
Molecular FormulaC21H13Br2ClN2O5
Molecular Weight568.61 g/mol
Exact Mass565.89
IUPAC Name[2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate
SMILESO=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H13Br2ClN2O5/c22-13-8-12(9-19(27)25-14-4-3-5-15(11-14)26(29)30)20(17(23)10-13)31-21(28)16-6-1-2-7-18(16)24/h1-8,10-11H,9H2,(H,25,27)
InChIKeyOODSHSDOVLVKOV-UHFFFAOYSA-N
XLogP6.17
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.61
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzamidomethyl)-4,6-dibromophenyl] 3-nitrobenzoate
CID 2237882
[2,4-dibromo-6-[2-oxo-2-[[(3S)-2-oxooxolan-3-yl]amino]ethyl]phenyl] 2-chlorobenzoate
CID 134145812
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633461
2-(5-chloro-6-methyl-1-benzofuran-3-yl)-N-(3-nitrophenyl)acetamide
CID 18872044
3-(2,3-dichlorophenyl)-N-(3-nitrophenyl)propanamide
CID 38925954
N-(3-nitrophenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 1311598
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
2-(2-chloro-6-methylphenoxy)-N-(3-nitrophenyl)acetamide
CID 38113149
2-(2,3-dichlorophenoxy)-N-(3-nitrophenyl)acetamide
CID 2994198
[2,4-dibromo-6-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126230746
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
[2-(3-nitroanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 18288310

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate (CID 134140579) is [2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate is O=C(Cc1cc(Br)cc(Br)c1OC(=O)c1ccccc1Cl)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate?
The InChIKey is OODSHSDOVLVKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2ClN2O5/c22-13-8-12(9-19(27)25-14-4-3-5-15(11-14)26(29)30)20(17(23)10-13)31-21(28)16-6-1-2-7-18(16)24/h1-8,10-11H,9H2,(H,25,27).
What are the key properties of [2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate?
[2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate has a molecular weight of 568.61 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dibromo-6-[2-(3-nitroanilino)-2-oxoethyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 134140579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).