(1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide

C14H10BrN3O3 — CID 11348604

IUPAC(1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide
SMILESO=C(/C(Br)=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C14H10BrN3O3/c15-14(13(19)10-4-2-1-3-5-10)17-16-11-6-8-12(9-7-11)18(20)21/h1-9,16H/b17-14+
InChIKeyZRLXUCHHIIBLDS-SAPNQHFASA-N
MW348.16 g/mol
LogP3.60
Rot. Bonds5

About (1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide

(1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide (PubChem CID 11348604) has the molecular formula C14H10BrN3O3 and a molecular weight of 348.16 g/mol. Its IUPAC name is (1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide.

Molecular Properties

Compound Name(1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide
PubChem CID11348604
Molecular FormulaC14H10BrN3O3
Molecular Weight348.16 g/mol
Exact Mass346.99
IUPAC Name(1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide
SMILESO=C(/C(Br)=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C14H10BrN3O3/c15-14(13(19)10-4-2-1-3-5-10)17-16-11-6-8-12(9-7-11)18(20)21/h1-9,16H/b17-14+
InChIKeyZRLXUCHHIIBLDS-SAPNQHFASA-N
XLogP3.60
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-N-(4-nitrophenyl)-2-oxoethanehydrazonoyl bromide
CID 2771528
(E)-N-(4-nitrophenyl)benzenecarbohydrazonoyl chloride
CID 5360802
4-nitro-N-[(Z)-[nitro(phenyl)methylidene]amino]aniline
CID 12706501
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
3-[(4-nitrophenyl)hydrazinylidene]-1,3-diphenylpropan-1-one
CID 4509710
(2Z,3Z)-3-methoxyimino-2-[(4-nitrophenyl)hydrazinylidene]-1-phenylpropan-1-one
CID 40512668
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
ethyl (2Z)-2-[(4-nitrophenyl)hydrazinylidene]-2-phenylacetate
CID 139126030
2,2-dimethyl-N-(4-nitrophenyl)propanehydrazonoyl bromide
CID 71359909
N-[(E)-(5-chloro-1-phenylpentylidene)amino]-4-nitroaniline
CID 6378428
4-nitro-N-(1-phenylpropan-2-ylideneamino)aniline
CID 4640620
4-nitro-N-[(E)-1-phenylpropan-2-ylideneamino]aniline
CID 6172968

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide?
The IUPAC name of (1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide (CID 11348604) is (1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide.
What is the SMILES notation for (1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide?
The canonical SMILES for (1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide is O=C(/C(Br)=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide?
The InChIKey is ZRLXUCHHIIBLDS-SAPNQHFASA-N. The full InChI is InChI=1S/C14H10BrN3O3/c15-14(13(19)10-4-2-1-3-5-10)17-16-11-6-8-12(9-7-11)18(20)21/h1-9,16H/b17-14+.
What are the key properties of (1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide?
(1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide has a molecular weight of 348.16 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(4-nitrophenyl)-2-oxo-2-phenylethanehydrazonoyl bromide is sourced from PubChem (CID 11348604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).