N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

C15H12BrN3O4 — CID 88863853

IUPACN-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(Br)o2)cc1)NO
InChIInChI=1S/C15H12BrN3O4/c16-13-7-6-12(23-13)9-17-18-15(21)11-4-1-10(2-5-11)3-8-14(20)19-22/h1-9,22H,(H,18,21)(H,19,20)/b8-3+,17-9+
InChIKeyFBGCZGGSEINGMJ-KOSHFZKLSA-N
MW378.18 g/mol
LogP2.32
Rot. Bonds5

About N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 88863853) has the molecular formula C15H12BrN3O4 and a molecular weight of 378.18 g/mol. Its IUPAC name is N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
PubChem CID88863853
Molecular FormulaC15H12BrN3O4
Molecular Weight378.18 g/mol
Exact Mass377.00
IUPAC NameN-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(Br)o2)cc1)NO
InChIInChI=1S/C15H12BrN3O4/c16-13-7-6-12(23-13)9-17-18-15(21)11-4-1-10(2-5-11)3-8-14(20)19-22/h1-9,22H,(H,18,21)(H,19,20)/b8-3+,17-9+
InChIKeyFBGCZGGSEINGMJ-KOSHFZKLSA-N
XLogP2.32
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(5-bromofuran-2-yl)methylideneamino]benzamide
CID 5397633
4-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 123393502
4-benzamido-N-[(E)-(5-bromofuran-2-yl)methylideneamino]benzamide
CID 171983837
N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863764
1-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44507546
2-[(E)-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862031
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123326584
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-enyl]benzamide
CID 89119525
4-N-hydroxy-1-N-[(E)-[4-[4-[(E)-[[4-(hydroxycarbamoyl)benzoyl]hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]benzene-1,4-dicarboxamide
CID 135613044
N,N'-bis[(5-bromofuran-2-yl)methylideneamino]octanediamide
CID 3286052
5-bromo-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2-hydroxybenzamide
CID 96892276

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (CID 88863853) is N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccc(Br)o2)cc1)NO.
What is the InChIKey of N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is FBGCZGGSEINGMJ-KOSHFZKLSA-N. The full InChI is InChI=1S/C15H12BrN3O4/c16-13-7-6-12(23-13)9-17-18-15(21)11-4-1-10(2-5-11)3-8-14(20)19-22/h1-9,22H,(H,18,21)(H,19,20)/b8-3+,17-9+.
What are the key properties of N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 378.18 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 88863853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).