2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid

C9H6BrClN2O3 — CID 174928628

IUPAC2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid
SMILESO=C(O)C(=NNc1ccc(Br)cc1)C(=O)Cl
InChIInChI=1S/C9H6BrClN2O3/c10-5-1-3-6(4-2-5)12-13-7(8(11)14)9(15)16/h1-4,12H,(H,15,16)
InChIKeyPNSRWSMYRCMHEB-UHFFFAOYSA-N
MW305.52 g/mol
LogP2.07
Rot. Bonds4

About 2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid

2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid (PubChem CID 174928628) has the molecular formula C9H6BrClN2O3 and a molecular weight of 305.52 g/mol. Its IUPAC name is 2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid
PubChem CID174928628
Molecular FormulaC9H6BrClN2O3
Molecular Weight305.52 g/mol
Exact Mass303.93
IUPAC Name2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid
SMILESO=C(O)C(=NNc1ccc(Br)cc1)C(=O)Cl
InChIInChI=1S/C9H6BrClN2O3/c10-5-1-3-6(4-2-5)12-13-7(8(11)14)9(15)16/h1-4,12H,(H,15,16)
InChIKeyPNSRWSMYRCMHEB-UHFFFAOYSA-N
XLogP2.07
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.52
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-2-oxopropanehydrazonoyl chloride
CID 2771519
2-[(4-bromophenyl)hydrazinylidene]acetic acid
CID 67660176
(1E)-4-bromo-N-phenylbenzenecarbohydrazonoyl chloride
CID 5360801
ethyl 2-[(4-bromophenyl)hydrazinylidene]-3-iminobutanoate
CID 6825854
(1Z)-N-(4-bromoanilino)-2-hydrazinyl-2-oxoethanimidoyl cyanide
CID 6266505
(2Z)-2-(benzenesulfonyl)-2-[(4-bromophenyl)hydrazinylidene]-1-phenylethanone
CID 6514956
4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid
CID 4873305
(2Z)-2-[(4-bromophenyl)hydrazinylidene]-1,1,1,4,4,5,5,6,6,6-decafluorohexan-3-one
CID 12865393
4-bromo-N-[(E)-1-(2-chlorophenyl)ethylideneamino]aniline
CID 131740065
1-[(4-bromophenyl)hydrazinylidene]-1-piperidin-1-ylpropan-2-one
CID 830626
diethyl (Z,4E)-3-amino-4-[(4-bromophenyl)hydrazinylidene]-2-cyanopent-2-enedioate
CID 6011871
2-(4-bromoanilino)acetic acid
CID 6917281

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid?
The IUPAC name of 2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid (CID 174928628) is 2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid is O=C(O)C(=NNc1ccc(Br)cc1)C(=O)Cl.
What is the InChIKey of 2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid?
The InChIKey is PNSRWSMYRCMHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O3/c10-5-1-3-6(4-2-5)12-13-7(8(11)14)9(15)16/h1-4,12H,(H,15,16).
What are the key properties of 2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid?
2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid has a molecular weight of 305.52 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)hydrazinylidene]-3-chloro-3-oxopropanoic acid is sourced from PubChem (CID 174928628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).