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

C20H13Br2N3O4 — CID 3458872

IUPAC4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(NC(=O)c2ccc(Br)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C20H13Br2N3O4/c21-14-5-1-12(2-6-14)19(26)23-16-9-10-18(25(28)29)17(11-16)24-20(27)13-3-7-15(22)8-4-13/h1-11H,(H,23,26)(H,24,27)
InChIKeyBVCWTMQTSLLFBT-UHFFFAOYSA-N
MW519.15 g/mol
LogP5.62
Rot. Bonds5

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

4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide (PubChem CID 3458872) has the molecular formula C20H13Br2N3O4 and a molecular weight of 519.15 g/mol. Its IUPAC name is 4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide
PubChem CID3458872
Molecular FormulaC20H13Br2N3O4
Molecular Weight519.15 g/mol
Exact Mass516.93
IUPAC Name4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])c(NC(=O)c2ccc(Br)cc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C20H13Br2N3O4/c21-14-5-1-12(2-6-14)19(26)23-16-9-10-18(25(28)29)17(11-16)24-20(27)13-3-7-15(22)8-4-13/h1-11H,(H,23,26)(H,24,27)
InChIKeyBVCWTMQTSLLFBT-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

3-bromo-N-[3-[(3-bromobenzoyl)amino]-4-nitrophenyl]benzamide
CID 3611038
4-bromo-N-(2-nitrophenyl)benzamide
CID 139086571
4-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 60739029
4-bromo-N-(4-hydroxy-2-nitrophenyl)benzamide
CID 60954513
N-[3-[(3,5-dimethoxybenzoyl)amino]-4-nitrophenyl]-3,5-dimethoxybenzamide
CID 3276898
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]-4-nitrophenyl]prop-2-enamide
CID 5143933
N-(3,4-dinitrophenyl)-4-hydroxybenzamide
CID 86673990
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
3,5-dibromo-N-(3-chloro-4-nitrophenyl)benzamide
CID 107980537
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
4-iodo-N-(5-methyl-2-nitrophenyl)benzamide
CID 115912666
N-[4-methyl-3-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4607530

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide (CID 3458872) is 4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide is O=C(Nc1ccc([N+](=O)[O-])c(NC(=O)c2ccc(Br)cc2)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide?
The InChIKey is BVCWTMQTSLLFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2N3O4/c21-14-5-1-12(2-6-14)19(26)23-16-9-10-18(25(28)29)17(11-16)24-20(27)13-3-7-15(22)8-4-13/h1-11H,(H,23,26)(H,24,27).
What are the key properties of 4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide?
4-bromo-N-[3-[(4-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 4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide is sourced from PubChem (CID 3458872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).