N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide

C17H12Cl2N6O3 — CID 73253796

IUPACN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H12Cl2N6O3/c18-12-4-2-1-3-11(12)17-22-24-25(23-17)8-16(26)21-20-7-10-5-14-15(6-13(10)19)28-9-27-14/h1-7H,8-9H2,(H,21,26)/b20-7+
InChIKeyBUTICEOUQURCIM-IFRROFPPSA-N
MW419.23 g/mol
LogP2.53
Rot. Bonds5

About N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide

N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide (PubChem CID 73253796) has the molecular formula C17H12Cl2N6O3 and a molecular weight of 419.23 g/mol. Its IUPAC name is N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide
PubChem CID73253796
Molecular FormulaC17H12Cl2N6O3
Molecular Weight419.23 g/mol
Exact Mass418.03
IUPAC NameN-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C17H12Cl2N6O3/c18-12-4-2-1-3-11(12)17-22-24-25(23-17)8-16(26)21-20-7-10-5-14-15(6-13(10)19)28-9-27-14/h1-7H,8-9H2,(H,21,26)/b20-7+
InChIKeyBUTICEOUQURCIM-IFRROFPPSA-N
XLogP2.53
TPSA103.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 137101711
N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3886610
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
CID 21229755
2-[5-(2-aminophenyl)tetrazol-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 859093
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3449801
2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 136816637
N-(1,3-benzodioxol-5-yl)-2-[5-(2-bromophenyl)tetrazol-2-yl]acetamide
CID 7963833
3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
2-(5-phenyltetrazol-2-yl)-N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]acetamide
CID 8524097
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 4589689

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide (CID 73253796) is N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide is O=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1cc2c(cc1Cl)OCO2.
What is the InChIKey of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide?
The InChIKey is BUTICEOUQURCIM-IFRROFPPSA-N. The full InChI is InChI=1S/C17H12Cl2N6O3/c18-12-4-2-1-3-11(12)17-22-24-25(23-17)8-16(26)21-20-7-10-5-14-15(6-13(10)19)28-9-27-14/h1-7H,8-9H2,(H,21,26)/b20-7+.
What are the key properties of N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide?
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide has a molecular weight of 419.23 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 73253796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).