5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate

C16H12ClN2O4- — CID 7416404

IUPAC5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate
SMILESC/C(=N/Nc1ccc(Cl)c(C(=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13ClN2O4/c1-9(10-2-5-14-15(6-10)23-8-22-14)18-19-11-3-4-13(17)12(7-11)16(20)21/h2-7,19H,8H2,1H3,(H,20,21)/p-1/b18-9-
InChIKeyIHSBQUNDZINXHS-NVMNQCDNSA-M
MW331.74 g/mol
LogP2.27
Rot. Bonds4

About 5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate

5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate (PubChem CID 7416404) has the molecular formula C16H12ClN2O4- and a molecular weight of 331.74 g/mol. Its IUPAC name is 5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate.

Molecular Properties

Compound Name5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate
PubChem CID7416404
Molecular FormulaC16H12ClN2O4-
Molecular Weight331.74 g/mol
Exact Mass331.05
IUPAC Name5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate
SMILESC/C(=N/Nc1ccc(Cl)c(C(=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13ClN2O4/c1-9(10-2-5-14-15(6-10)23-8-22-14)18-19-11-3-4-13(17)12(7-11)16(20)21/h2-7,19H,8H2,1H3,(H,20,21)/p-1/b18-9-
InChIKeyIHSBQUNDZINXHS-NVMNQCDNSA-M
XLogP2.27
TPSA82.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-[(2Z)-2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-2-chlorobenzoate
CID 7416836
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline
CID 6079372
4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid
CID 75460452
N'-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxamide
CID 6085946
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-4-propan-2-ylbenzamide
CID 3616395
N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide
CID 4198413
2-chloro-5-[2-[1-(4-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 4300959
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
N-[(3,4-dichlorophenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide
CID 10291634
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 24699163
N-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-2-(4-chloro-2-methylphenoxy)propanamide
CID 3405281

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate?
The IUPAC name of 5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate (CID 7416404) is 5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate.
What is the SMILES notation for 5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate?
The canonical SMILES for 5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate is C/C(=N/Nc1ccc(Cl)c(C(=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate?
The InChIKey is IHSBQUNDZINXHS-NVMNQCDNSA-M. The full InChI is InChI=1S/C16H13ClN2O4/c1-9(10-2-5-14-15(6-10)23-8-22-14)18-19-11-3-4-13(17)12(7-11)16(20)21/h2-7,19H,8H2,1H3,(H,20,21)/p-1/b18-9-.
What are the key properties of 5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate?
5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate has a molecular weight of 331.74 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoate is sourced from PubChem (CID 7416404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).