5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide

C16H12BrN5O5 — CID 4852115

IUPAC5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide
SMILESO=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H12BrN5O5/c17-11-6-5-10(27-11)15(25)18-7-12(23)19-22-16(26)13-8-3-1-2-4-9(8)14(24)21-20-13/h1-6H,7H2,(H,18,25)(H,19,23)(H,21,24)(H,22,26)
InChIKeyNVGZWPNIWQIGCL-UHFFFAOYSA-N
MW434.21 g/mol
LogP0.47
Rot. Bonds4

About 5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide

5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide (PubChem CID 4852115) has the molecular formula C16H12BrN5O5 and a molecular weight of 434.21 g/mol. Its IUPAC name is 5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide
PubChem CID4852115
Molecular FormulaC16H12BrN5O5
Molecular Weight434.21 g/mol
Exact Mass433.00
IUPAC Name5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide
SMILESO=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H12BrN5O5/c17-11-6-5-10(27-11)15(25)18-7-12(23)19-22-16(26)13-8-3-1-2-4-9(8)14(24)21-20-13/h1-6H,7H2,(H,18,25)(H,19,23)(H,21,24)(H,22,26)
InChIKeyNVGZWPNIWQIGCL-UHFFFAOYSA-N
XLogP0.47
TPSA146.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.21
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide (CID 4852115) is 5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide is O=C(CNC(=O)c1ccc(Br)o1)NNC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide?
The InChIKey is NVGZWPNIWQIGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O5/c17-11-6-5-10(27-11)15(25)18-7-12(23)19-22-16(26)13-8-3-1-2-4-9(8)14(24)21-20-13/h1-6H,7H2,(H,18,25)(H,19,23)(H,21,24)(H,22,26).
What are the key properties of 5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide?
5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide has a molecular weight of 434.21 g/mol, XLogP of 0.47, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-oxo-2-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 4852115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).