N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide

C21H15BrN4O4 — CID 76879276

IUPACN-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C21H15BrN4O4/c22-16-7-10-19(23-13-16)25-21(28)15-2-1-3-17(12-15)24-20(27)11-6-14-4-8-18(9-5-14)26(29)30/h1-13H,(H,24,27)(H,23,25,28)
InChIKeyZFLWFCRZMLZQLZ-UHFFFAOYSA-N
MW467.28 g/mol
LogP4.66
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide

N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide (PubChem CID 76879276) has the molecular formula C21H15BrN4O4 and a molecular weight of 467.28 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide
PubChem CID76879276
Molecular FormulaC21H15BrN4O4
Molecular Weight467.28 g/mol
Exact Mass466.03
IUPAC NameN-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccc(Br)cn2)c1
InChIInChI=1S/C21H15BrN4O4/c22-16-7-10-19(23-13-16)25-21(28)15-2-1-3-17(12-15)24-20(27)11-6-14-4-8-18(9-5-14)26(29)30/h1-13H,(H,24,27)(H,23,25,28)
InChIKeyZFLWFCRZMLZQLZ-UHFFFAOYSA-N
XLogP4.66
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.28
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide
CID 60617200
N-(5-bromo-2-pyridinyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3489821
(E)-3-(4-nitrophenyl)-N-(5-nitro-2-pyridinyl)prop-2-enamide
CID 6085357
N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17197068
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
(E)-N-(6-bromo-3-pyridinyl)-3-(4-nitrophenyl)prop-2-enamide
CID 103789272
N-(3-acetylphenyl)-3-(4-bromophenyl)prop-2-enamide
CID 896669
N-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)prop-2-enamide
CID 800746
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 36824512
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 26162561
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
3-(4-bromophenyl)-N-[3-[3-(4-bromophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4198412

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide (CID 76879276) is N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccc(Br)cn2)c1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide?
The InChIKey is ZFLWFCRZMLZQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O4/c22-16-7-10-19(23-13-16)25-21(28)15-2-1-3-17(12-15)24-20(27)11-6-14-4-8-18(9-5-14)26(29)30/h1-13H,(H,24,27)(H,23,25,28).
What are the key properties of N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide?
N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide has a molecular weight of 467.28 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide is sourced from PubChem (CID 76879276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).