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

C17H14BrN3O3 — CID 88863764

IUPACN-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)N/N=C/c2ccccc2Br)cc1)NO
InChIInChI=1S/C17H14BrN3O3/c18-15-4-2-1-3-14(15)11-19-20-17(23)13-8-5-12(6-9-13)7-10-16(22)21-24/h1-11,24H,(H,20,23)(H,21,22)/b10-7+,19-11+
InChIKeyNSGKXCLCFHVWFN-JAXWBCMNSA-N
MW388.22 g/mol
LogP2.73
Rot. Bonds5

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

N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 88863764) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
PubChem CID88863764
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC NameN-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESO=C(/C=C/c1ccc(C(=O)N/N=C/c2ccccc2Br)cc1)NO
InChIInChI=1S/C17H14BrN3O3/c18-15-4-2-1-3-14(15)11-19-20-17(23)13-8-5-12(6-9-13)7-10-16(22)21-24/h1-11,24H,(H,20,23)(H,21,22)/b10-7+,19-11+
InChIKeyNSGKXCLCFHVWFN-JAXWBCMNSA-N
XLogP2.73
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[(E)-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862031
4-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-phenylphenyl)methylideneamino]benzamide
CID 123393502
N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863853
2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862098
4-(benzenesulfonamido)-N-[(Z)-(2-bromophenyl)methylideneamino]benzamide
CID 6076061
[2-[(E)-3-[2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126013242
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide
CID 123812830
N-[(E)-[3-[(E)-(benzoylhydrazinylidene)methyl]-5-[(Z)-(benzoylhydrazinylidene)methyl]phenyl]methylideneamino]benzamide
CID 45048078
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
N-[(E)-(2-bromophenyl)methylideneamino]-2,4-dihydroxybenzamide
CID 45054611
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide
CID 118475581
N-[(Z)-(2-bromophenyl)methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 94837906

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (CID 88863764) is N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is O=C(/C=C/c1ccc(C(=O)N/N=C/c2ccccc2Br)cc1)NO.
What is the InChIKey of N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is NSGKXCLCFHVWFN-JAXWBCMNSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c18-15-4-2-1-3-14(15)11-19-20-17(23)13-8-5-12(6-9-13)7-10-16(22)21-24/h1-11,24H,(H,20,23)(H,21,22)/b10-7+,19-11+.
What are the key properties of N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 388.22 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-bromophenyl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 88863764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).