(E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine

C15H12BrNO3 — CID 88567097

IUPAC(E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine
SMILESBrc1cc2c(cc1/C=N/OCc1ccccc1)OCO2
InChIInChI=1S/C15H12BrNO3/c16-13-7-15-14(18-10-19-15)6-12(13)8-17-20-9-11-4-2-1-3-5-11/h1-8H,9-10H2/b17-8+
InChIKeyDFJHQSUQBBJFFY-CAOOACKPSA-N
MW334.17 g/mol
LogP3.73
Rot. Bonds4

About (E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine

(E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine (PubChem CID 88567097) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is (E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine.

Molecular Properties

Compound Name(E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine
PubChem CID88567097
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name(E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine
SMILESBrc1cc2c(cc1/C=N/OCc1ccccc1)OCO2
InChIInChI=1S/C15H12BrNO3/c16-13-7-15-14(18-10-19-15)6-12(13)8-17-20-9-11-4-2-1-3-5-11/h1-8H,9-10H2/b17-8+
InChIKeyDFJHQSUQBBJFFY-CAOOACKPSA-N
XLogP3.73
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.73
H-Bond Donors ≤ 50
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

ethane;N-methyl-6-[(E)-phenylmethoxyiminomethyl]-1,3-benzodioxol-5-amine
CID 145492731
1-(1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine
CID 57207956
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657799
N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 21229411
1-(2-methoxyphenyl)-N-phenylmethoxymethanimine
CID 75981021
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-N-methylmethanamine
CID 11054766
2-[(E)-phenylmethoxyiminomethyl]benzoic acid
CID 46567047
trihydroxy-[2-[(E)-phenylmethoxyiminomethyl]phenyl]boranuide
CID 177433206
2,5-dimethyl-4-(phenylmethoxyiminomethyl)aniline
CID 86638529
(E)-N-phenylmethoxy-1-[5-[(E)-phenylmethoxyiminomethyl]furan-2-yl]methanimine
CID 130381597
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol
CID 6446427
5-bromo-6-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 166445962

Frequently Asked Questions

What is the IUPAC name of (E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine?
The IUPAC name of (E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine (CID 88567097) is (E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine.
What is the SMILES notation for (E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine?
The canonical SMILES for (E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine is Brc1cc2c(cc1/C=N/OCc1ccccc1)OCO2.
What is the InChIKey of (E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine?
The InChIKey is DFJHQSUQBBJFFY-CAOOACKPSA-N. The full InChI is InChI=1S/C15H12BrNO3/c16-13-7-15-14(18-10-19-15)6-12(13)8-17-20-9-11-4-2-1-3-5-11/h1-8H,9-10H2/b17-8+.
What are the key properties of (E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine?
(E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine has a molecular weight of 334.17 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-bromo-1,3-benzodioxol-5-yl)-N-phenylmethoxymethanimine is sourced from PubChem (CID 88567097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).