(Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid

C13H14N2O4 — CID 2146278

IUPAC(Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14N2O4/c1-8-3-5-10(6-4-8)13(19)15-14-12(18)9(2)7-11(16)17/h3-7H,1-2H3,(H,14,18)(H,15,19)(H,16,17)/b9-7-
InChIKeyKPCJAVSQEDDKTR-CLFYSBASSA-N
MW262.27 g/mol
LogP0.79
Rot. Bonds3

About (Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid

(Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid (PubChem CID 2146278) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is (Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid
PubChem CID2146278
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name(Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid
SMILESC/C(=C/C(=O)O)C(=O)NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C13H14N2O4/c1-8-3-5-10(6-4-8)13(19)15-14-12(18)9(2)7-11(16)17/h3-7H,1-2H3,(H,14,18)(H,15,19)(H,16,17)/b9-7-
InChIKeyKPCJAVSQEDDKTR-CLFYSBASSA-N
XLogP0.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-methyl-3-[(4-methylbenzoyl)amino]urea
CID 3271870
methyl (Z)-3-[2-(4-methylbenzoyl)hydrazinyl]but-2-enoate
CID 23268413
N-tert-butyl-2-[2-(4-methylbenzoyl)hydrazinyl]-2-oxoacetamide
CID 3108505
N'-(2-bromoacetyl)-4-methylbenzohydrazide
CID 54560868
N'-(4-methylbenzoyl)pyridine-4-carbohydrazide
CID 788109
(Z)-4-[2-[4-[(4-methylbenzoyl)amino]benzoyl]hydrazinyl]-4-oxobut-2-enoic acid
CID 126381851
(4-methylbenzoyl)carbamic acid
CID 89120559
4-methyl-N'-[4-(trifluoromethylsulfanyl)benzoyl]benzohydrazide
CID 9086775
4-methyl-N'-octanoylbenzohydrazide
CID 4958769
4-methyl-N'-[3-(4-methylphenyl)-3-oxoprop-1-enyl]benzohydrazide
CID 576888
4-methyl-N'-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]benzohydrazide
CID 5370777
N-ethenyl-4-methylbenzamide
CID 22624715

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid (CID 2146278) is (Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid is C/C(=C/C(=O)O)C(=O)NNC(=O)c1ccc(C)cc1.
What is the InChIKey of (Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid?
The InChIKey is KPCJAVSQEDDKTR-CLFYSBASSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-8-3-5-10(6-4-8)13(19)15-14-12(18)9(2)7-11(16)17/h3-7H,1-2H3,(H,14,18)(H,15,19)(H,16,17)/b9-7-.
What are the key properties of (Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid?
(Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2146278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).