4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate

C18H14N3O6- — CID 4178970

IUPAC4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)NN=Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C18H15N3O6/c22-16(21-20-8-11-1-3-12(4-2-11)18(24)25)9-19-17(23)13-5-6-14-15(7-13)27-10-26-14/h1-8H,9-10H2,(H,19,23)(H,21,22)(H,24,25)/p-1
InChIKeyLMABJUNHXLFCQB-UHFFFAOYSA-M
MW368.33 g/mol
LogP-0.34
Rot. Bonds6

About 4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate

4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate (PubChem CID 4178970) has the molecular formula C18H14N3O6- and a molecular weight of 368.33 g/mol. Its IUPAC name is 4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Name4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate
PubChem CID4178970
Molecular FormulaC18H14N3O6-
Molecular Weight368.33 g/mol
Exact Mass368.09
IUPAC Name4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate
SMILESO=C(CNC(=O)c1ccc2c(c1)OCO2)NN=Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C18H15N3O6/c22-16(21-20-8-11-1-3-12(4-2-11)18(24)25)9-19-17(23)13-5-6-14-15(7-13)27-10-26-14/h1-8H,9-10H2,(H,19,23)(H,21,22)(H,24,25)/p-1
InChIKeyLMABJUNHXLFCQB-UHFFFAOYSA-M
XLogP-0.34
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-tert-butylbenzamide
CID 3988496
N-[2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4589331
N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 6079730
N-[2-[2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 2245291
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4096531
N-[2-[2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 3454071
N-[2-[(2Z)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136870213
4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 4178968
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-chlorobenzamide
CID 4266940
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-chlorophenyl)acetamide
CID 5187406
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6252469

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of 4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate (CID 4178970) is 4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for 4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for 4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate is O=C(CNC(=O)c1ccc2c(c1)OCO2)NN=Cc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate?
The InChIKey is LMABJUNHXLFCQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15N3O6/c22-16(21-20-8-11-1-3-12(4-2-11)18(24)25)9-19-17(23)13-5-6-14-15(7-13)27-10-26-14/h1-8H,9-10H2,(H,19,23)(H,21,22)(H,24,25)/p-1.
What are the key properties of 4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate?
4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate has a molecular weight of 368.33 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(1,3-benzodioxole-5-carbonylamino)acetyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 4178970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).