4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide

C21H15BrN4O4 — CID 55406062

IUPAC4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(NNC(=O)c1cc(Br)c[nH]1)c1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H15BrN4O4/c22-14-9-17(23-10-14)19(28)25-24-18(27)13-5-3-4-12(8-13)11-26-20(29)15-6-1-2-7-16(15)21(26)30/h1-10,23H,11H2,(H,24,27)(H,25,28)
InChIKeyJKFWIUDMUKOELK-UHFFFAOYSA-N
MW467.28 g/mol
LogP2.65
Rot. Bonds4

About 4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide

4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 55406062) has the molecular formula C21H15BrN4O4 and a molecular weight of 467.28 g/mol. Its IUPAC name is 4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide
PubChem CID55406062
Molecular FormulaC21H15BrN4O4
Molecular Weight467.28 g/mol
Exact Mass466.03
IUPAC Name4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide
SMILESO=C(NNC(=O)c1cc(Br)c[nH]1)c1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H15BrN4O4/c22-14-9-17(23-10-14)19(28)25-24-18(27)13-5-3-4-12(8-13)11-26-20(29)15-6-1-2-7-16(15)21(26)30/h1-10,23H,11H2,(H,24,27)(H,25,28)
InChIKeyJKFWIUDMUKOELK-UHFFFAOYSA-N
XLogP2.65
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.28
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]pyridine-2-carbohydrazide
CID 9330916
3-[(1,3-dioxoisoindol-2-yl)methyl]-N'-(3-nitrobenzoyl)benzohydrazide
CID 55334448
N-[2-(3-bromophenoxy)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 55919971
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-phenylphenyl)benzamide
CID 51548115
N-(4-chlorophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 8762375
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[di(propan-2-yl)amino]ethyl]benzamide
CID 46650963
2-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-N-propylbenzamide
CID 46543344
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[(1R)-1-(furan-2-yl)ethyl]benzamide
CID 9482018
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9218396
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 119458289
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(methylamino)propyl]benzamide;hydrochloride
CID 120829754
N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9260427

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of 4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide (CID 55406062) is 4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for 4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for 4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide is O=C(NNC(=O)c1cc(Br)c[nH]1)c1cccc(CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is JKFWIUDMUKOELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O4/c22-14-9-17(23-10-14)19(28)25-24-18(27)13-5-3-4-12(8-13)11-26-20(29)15-6-1-2-7-16(15)21(26)30/h1-10,23H,11H2,(H,24,27)(H,25,28).
What are the key properties of 4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide?
4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 467.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 55406062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).