N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide

C16H12BrClN2O4 — CID 1368198

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
SMILESO=C(COc1cccc(Cl)c1)NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H12BrClN2O4/c17-13-6-15-14(23-9-24-15)4-10(13)7-19-20-16(21)8-22-12-3-1-2-11(18)5-12/h1-7H,8-9H2,(H,20,21)
InChIKeyDBJYNSBQVANVDP-UHFFFAOYSA-N
MW411.64 g/mol
LogP3.36
Rot. Bonds5

About N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide (PubChem CID 1368198) has the molecular formula C16H12BrClN2O4 and a molecular weight of 411.64 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
PubChem CID1368198
Molecular FormulaC16H12BrClN2O4
Molecular Weight411.64 g/mol
Exact Mass409.97
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
SMILESO=C(COc1cccc(Cl)c1)NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C16H12BrClN2O4/c17-13-6-15-14(23-9-24-15)4-10(13)7-19-20-16(21)8-22-12-3-1-2-11(18)5-12/h1-7H,8-9H2,(H,20,21)
InChIKeyDBJYNSBQVANVDP-UHFFFAOYSA-N
XLogP3.36
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.64
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide
CID 28839072
2-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190252
2-(4-chlorophenoxy)-N-[(E)-(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126108927
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4043604
N-[(5-bromofuran-2-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 1369815
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-bromo-4,6-dimethylphenoxy)acetamide
CID 38052163
2-(3-chlorophenoxy)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 7039264
2-(3-chlorophenoxy)-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 5334217
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416
2-(2-bromo-4-methylphenoxy)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6058613
2-(3-chlorophenoxy)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5401693

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide (CID 1368198) is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide is O=C(COc1cccc(Cl)c1)NN=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide?
The InChIKey is DBJYNSBQVANVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O4/c17-13-6-15-14(23-9-24-15)4-10(13)7-19-20-16(21)8-22-12-3-1-2-11(18)5-12/h1-7H,8-9H2,(H,20,21).
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide?
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide has a molecular weight of 411.64 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide is sourced from PubChem (CID 1368198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).