4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide

C22H16BrN3O3 — CID 92652533

IUPAC4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide
SMILESO=C(N/N=C(\C=C\c1ccccc1[N+](=O)[O-])c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrN3O3/c23-19-13-10-18(11-14-19)22(27)25-24-20(16-6-2-1-3-7-16)15-12-17-8-4-5-9-21(17)26(28)29/h1-15H,(H,25,27)/b15-12+,24-20+
InChIKeyRUZVUGBWXCETST-JUHJVKQBSA-N
MW450.29 g/mol
LogP5.20
Rot. Bonds6

About 4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide

4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide (PubChem CID 92652533) has the molecular formula C22H16BrN3O3 and a molecular weight of 450.29 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide
PubChem CID92652533
Molecular FormulaC22H16BrN3O3
Molecular Weight450.29 g/mol
Exact Mass449.04
IUPAC Name4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide
SMILESO=C(N/N=C(\C=C\c1ccccc1[N+](=O)[O-])c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H16BrN3O3/c23-19-13-10-18(11-14-19)22(27)25-24-20(16-6-2-1-3-7-16)15-12-17-8-4-5-9-21(17)26(28)29/h1-15H,(H,25,27)/b15-12+,24-20+
InChIKeyRUZVUGBWXCETST-JUHJVKQBSA-N
XLogP5.20
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.29
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-[[3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide
CID 1009768
4-bromo-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]benzohydrazide
CID 26912181
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
N-(1,3-diphenylprop-2-enylideneamino)benzamide
CID 3091818
4-[(4-bromophenyl)sulfonylamino]-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzamide
CID 6113236
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
4-bromo-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6948702
4-bromo-N-(4-phenylbut-3-en-2-ylideneamino)benzamide
CID 834129
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
4-acetamido-N-(1,3-diphenylprop-2-enylideneamino)benzamide
CID 4510499
4-bromo-N-(2-nitrophenyl)benzamide
CID 139086571

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide?
The IUPAC name of 4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide (CID 92652533) is 4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide.
What is the SMILES notation for 4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide?
The canonical SMILES for 4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide is O=C(N/N=C(\C=C\c1ccccc1[N+](=O)[O-])c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide?
The InChIKey is RUZVUGBWXCETST-JUHJVKQBSA-N. The full InChI is InChI=1S/C22H16BrN3O3/c23-19-13-10-18(11-14-19)22(27)25-24-20(16-6-2-1-3-7-16)15-12-17-8-4-5-9-21(17)26(28)29/h1-15H,(H,25,27)/b15-12+,24-20+.
What are the key properties of 4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide?
4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide has a molecular weight of 450.29 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[(E)-3-(2-nitrophenyl)-1-phenylprop-2-enylidene]amino]benzamide is sourced from PubChem (CID 92652533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).