3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide

C14H13BrN4O2 — CID 135439727

IUPAC3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc[nH]1
InChIInChI=1S/C14H13BrN4O2/c15-11-4-1-3-10(7-11)14(21)17-9-13(20)19-18-8-12-5-2-6-16-12/h1-8,16H,9H2,(H,17,21)(H,19,20)/b18-8+
InChIKeyCGPRFPCELPZFJA-QGMBQPNBSA-N
MW349.19 g/mol
LogP1.66
Rot. Bonds5

About 3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide

3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide (PubChem CID 135439727) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide
PubChem CID135439727
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide
SMILESO=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc[nH]1
InChIInChI=1S/C14H13BrN4O2/c15-11-4-1-3-10(7-11)14(21)17-9-13(20)19-18-8-12-5-2-6-16-12/h1-8,16H,9H2,(H,17,21)(H,19,20)/b18-8+
InChIKeyCGPRFPCELPZFJA-QGMBQPNBSA-N
XLogP1.66
TPSA86.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide (CID 135439727) is 3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide is O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc[nH]1.
What is the InChIKey of 3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide?
The InChIKey is CGPRFPCELPZFJA-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c15-11-4-1-3-10(7-11)14(21)17-9-13(20)19-18-8-12-5-2-6-16-12/h1-8,16H,9H2,(H,17,21)(H,19,20)/b18-8+.
What are the key properties of 3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide?
3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide has a molecular weight of 349.19 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-oxo-2-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 135439727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).