(E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate

C12H11N2O4- — CID 2245909

IUPAC(E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate
SMILESCc1cccc(C(=O)NNC(=O)/C=C/C(=O)[O-])c1
InChIInChI=1S/C12H12N2O4/c1-8-3-2-4-9(7-8)12(18)14-13-10(15)5-6-11(16)17/h2-7H,1H3,(H,13,15)(H,14,18)(H,16,17)/p-1/b6-5+
InChIKeyVAHCZPDHUWVIJL-AATRIKPKSA-M
MW247.23 g/mol
LogP-0.94
Rot. Bonds3

About (E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate

(E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate (PubChem CID 2245909) has the molecular formula C12H11N2O4- and a molecular weight of 247.23 g/mol. Its IUPAC name is (E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate
PubChem CID2245909
Molecular FormulaC12H11N2O4-
Molecular Weight247.23 g/mol
Exact Mass247.07
IUPAC Name(E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate
SMILESCc1cccc(C(=O)NNC(=O)/C=C/C(=O)[O-])c1
InChIInChI=1S/C12H12N2O4/c1-8-3-2-4-9(7-8)12(18)14-13-10(15)5-6-11(16)17/h2-7H,1H3,(H,13,15)(H,14,18)(H,16,17)/p-1/b6-5+
InChIKeyVAHCZPDHUWVIJL-AATRIKPKSA-M
XLogP-0.94
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 959739
(E)-4-oxo-4-[2-(4-propan-2-ylbenzoyl)hydrazinyl]but-2-enoate
CID 7029002
4-[2-(4-methoxybenzoyl)hydrazinyl]-4-oxobut-2-enoate
CID 7036749
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
3-methyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 828309
2,4-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 7600084
3-methyl-N'-octanoylbenzohydrazide
CID 2218282
CID 101297342
CID 101297342
gallium tris(3-methylbenzoate)
CID 22604030
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 3316450
3-methyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 732321
3-methoxy-N'-(3-methylbenzoyl)-4-propan-2-yloxybenzohydrazide
CID 26655769

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate (CID 2245909) is (E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate is Cc1cccc(C(=O)NNC(=O)/C=C/C(=O)[O-])c1.
What is the InChIKey of (E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate?
The InChIKey is VAHCZPDHUWVIJL-AATRIKPKSA-M. The full InChI is InChI=1S/C12H12N2O4/c1-8-3-2-4-9(7-8)12(18)14-13-10(15)5-6-11(16)17/h2-7H,1H3,(H,13,15)(H,14,18)(H,16,17)/p-1/b6-5+.
What are the key properties of (E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate?
(E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate has a molecular weight of 247.23 g/mol, XLogP of -0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoate is sourced from PubChem (CID 2245909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).