3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide

C14H13BrN4O4 — CID 55874192

IUPAC3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide
SMILESNC(=O)c1cccc(OCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C14H13BrN4O4/c15-9-5-11(17-6-9)14(22)19-18-12(20)7-23-10-3-1-2-8(4-10)13(16)21/h1-6,17H,7H2,(H2,16,21)(H,18,20)(H,19,22)
InChIKeyHLEPBALWSPRNGH-UHFFFAOYSA-N
MW381.19 g/mol
LogP0.72
Rot. Bonds5

About 3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide

3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide (PubChem CID 55874192) has the molecular formula C14H13BrN4O4 and a molecular weight of 381.19 g/mol. Its IUPAC name is 3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide.

Molecular Properties

Compound Name3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide
PubChem CID55874192
Molecular FormulaC14H13BrN4O4
Molecular Weight381.19 g/mol
Exact Mass380.01
IUPAC Name3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide
SMILESNC(=O)c1cccc(OCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1
InChIInChI=1S/C14H13BrN4O4/c15-9-5-11(17-6-9)14(22)19-18-12(20)7-23-10-3-1-2-8(4-10)13(16)21/h1-6,17H,7H2,(H2,16,21)(H,18,20)(H,19,22)
InChIKeyHLEPBALWSPRNGH-UHFFFAOYSA-N
XLogP0.72
TPSA126.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N'-[2-(4-cyanophenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 9256144
N-[3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 55615537
4-bromo-N'-[4-(3-bromophenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
CID 31598036
4-bromo-N'-[4-(3-methylphenoxy)butanoyl]-1H-pyrrole-2-carbohydrazide
CID 9256254
3-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethoxy]benzamide
CID 55680949
3-(2-hydrazinyl-2-oxoethoxy)benzohydrazide
CID 6420585
4-bromo-N'-(3-iodobenzoyl)-1H-pyrrole-2-carbohydrazide
CID 31421335
4-bromo-N'-(4-phenylmethoxybenzoyl)-1H-pyrrole-2-carbohydrazide
CID 9256346
4-bromo-N'-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 9256237
4-bromo-N'-[2-(2-methoxy-4-methylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 31597699
4-bromo-N'-(2-naphthalen-2-ylacetyl)-1H-pyrrole-2-carbohydrazide
CID 9256579
N'-[2-(3-bromophenoxy)acetyl]-3,5-dimethoxybenzohydrazide
CID 7921241

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide?
The IUPAC name of 3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide (CID 55874192) is 3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide.
What is the SMILES notation for 3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide?
The canonical SMILES for 3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide is NC(=O)c1cccc(OCC(=O)NNC(=O)c2cc(Br)c[nH]2)c1.
What is the InChIKey of 3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide?
The InChIKey is HLEPBALWSPRNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O4/c15-9-5-11(17-6-9)14(22)19-18-12(20)7-23-10-3-1-2-8(4-10)13(16)21/h1-6,17H,7H2,(H2,16,21)(H,18,20)(H,19,22).
What are the key properties of 3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide?
3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide has a molecular weight of 381.19 g/mol, XLogP of 0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethoxy]benzamide is sourced from PubChem (CID 55874192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).