3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide

C20H13Br2N3O4 — CID 3611038

IUPAC3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(NC(=O)c2cccc(Br)c2)c1)c1cccc(Br)c1
InChIInChI=1S/C20H13Br2N3O4/c21-14-5-1-3-12(9-14)19(26)23-16-7-8-18(25(28)29)17(11-16)24-20(27)13-4-2-6-15(22)10-13/h1-11H,(H,23,26)(H,24,27)
InChIKeyCMTBQFUWYYUTDF-UHFFFAOYSA-N
MW519.15 g/mol
LogP5.62
Rot. Bonds5

About 3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide

3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide (PubChem CID 3611038) has the molecular formula C20H13Br2N3O4 and a molecular weight of 519.15 g/mol. Its IUPAC name is 3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide
PubChem CID3611038
Molecular FormulaC20H13Br2N3O4
Molecular Weight519.15 g/mol
Exact Mass516.93
IUPAC Name3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(NC(=O)c2cccc(Br)c2)c1)c1cccc(Br)c1
InChIInChI=1S/C20H13Br2N3O4/c21-14-5-1-3-12(9-14)19(26)23-16-7-8-18(25(28)29)17(11-16)24-20(27)13-4-2-6-15(22)10-13/h1-11H,(H,23,26)(H,24,27)
InChIKeyCMTBQFUWYYUTDF-UHFFFAOYSA-N
XLogP5.62
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.15
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide
CID 3458872
3-[(3-bromobenzoyl)amino]-N-(4-fluoro-3-nitrophenyl)benzamide
CID 112832453
3-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 34655216
3-bromo-N-[4-[(4-nitrobenzoyl)amino]phenyl]benzamide
CID 3455243
3-bromo-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17358287
3-amino-N-(3-bromo-4-nitrophenyl)benzamide
CID 82864982
3-bromo-N-(2-hydroxy-6-nitrophenyl)benzamide
CID 107681117
N-[3-[(3,5-dimethoxybenzoyl)amino]-4-nitrophenyl]-3,5-dimethoxybenzamide
CID 3276898
N-[3-[(2,6-dimethoxybenzoyl)amino]-4-nitrophenyl]-2,6-dimethoxybenzamide
CID 4100835
3,5-dibromo-N-(3-chloro-4-nitrophenyl)benzamide
CID 107980537
4-[(3-bromobenzoyl)amino]benzoate
CID 6943789
3-bromo-N-(2,4-dimethyl-6-nitrophenyl)benzamide
CID 2940333

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide?
The IUPAC name of 3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide (CID 3611038) is 3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide is O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)c2cccc(Br)c2)c1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide?
The InChIKey is CMTBQFUWYYUTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2N3O4/c21-14-5-1-3-12(9-14)19(26)23-16-7-8-18(25(28)29)17(11-16)24-20(27)13-4-2-6-15(22)10-13/h1-11H,(H,23,26)(H,24,27).
What are the key properties of 3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide?
3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide has a molecular weight of 519.15 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide is sourced from PubChem (CID 3611038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).