3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate

C11H12ClN2O2- — CID 8973555

IUPAC3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate
SMILESCC/C(C)=N\Nc1cc(C(=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O2/c1-3-7(2)13-14-10-6-8(11(15)16)4-5-9(10)12/h4-6,14H,3H2,1-2H3,(H,15,16)/p-1/b13-7-
InChIKeyDGWPMBXUCYEOFV-QPEQYQDCSA-M
MW239.68 g/mol
LogP1.90
Rot. Bonds4

About 3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate

3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate (PubChem CID 8973555) has the molecular formula C11H12ClN2O2- and a molecular weight of 239.68 g/mol. Its IUPAC name is 3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate.

Molecular Properties

Compound Name3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate
PubChem CID8973555
Molecular FormulaC11H12ClN2O2-
Molecular Weight239.68 g/mol
Exact Mass239.06
IUPAC Name3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate
SMILESCC/C(C)=N\Nc1cc(C(=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O2/c1-3-7(2)13-14-10-6-8(11(15)16)4-5-9(10)12/h4-6,14H,3H2,1-2H3,(H,15,16)/p-1/b13-7-
InChIKeyDGWPMBXUCYEOFV-QPEQYQDCSA-M
XLogP1.90
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.68
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(2Z)-2-[1-(5-chlorothiophen-2-yl)ethylidene]hydrazinyl]benzoate
CID 8973742
4-chloro-3-[(2Z)-2-[1-(2,5-difluorophenyl)ethylidene]hydrazinyl]benzoate
CID 8974207
4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoate
CID 8973960
4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate
CID 8973679
4-acetamido-3-chlorobenzoate
CID 6920708
4-chloro-3-[(2E)-2-[(2,5-dimethyl-1H-pyrrol-3-yl)methylidene]hydrazinyl]benzoate
CID 135846230
4-chloro-3-[(2E)-2-[(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]hydrazinyl]benzoate
CID 135846234
N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide
CID 923552
4-chloro-3-[(2Z)-2-[1-[4-(dimethylamino)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 8974194
4-chloro-3-[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]benzoate
CID 8973525
4-chloro-3-[(2Z)-2-[1-[4-(dimethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 8973961
3,4-diacetamidobenzoate
CID 6922666

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate?
The IUPAC name of 3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate (CID 8973555) is 3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate.
What is the SMILES notation for 3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate?
The canonical SMILES for 3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate is CC/C(C)=N\Nc1cc(C(=O)[O-])ccc1Cl.
What is the InChIKey of 3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate?
The InChIKey is DGWPMBXUCYEOFV-QPEQYQDCSA-M. The full InChI is InChI=1S/C11H13ClN2O2/c1-3-7(2)13-14-10-6-8(11(15)16)4-5-9(10)12/h4-6,14H,3H2,1-2H3,(H,15,16)/p-1/b13-7-.
What are the key properties of 3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate?
3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate has a molecular weight of 239.68 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-butan-2-ylidenehydrazinyl]-4-chlorobenzoate is sourced from PubChem (CID 8973555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).