N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline

C14H10BrClN2O2 — CID 9076539

IUPACN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline
SMILESClc1cccc(N/N=C\c2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C14H10BrClN2O2/c15-12-6-14-13(19-8-20-14)4-9(12)7-17-18-11-3-1-2-10(16)5-11/h1-7,18H,8H2/b17-7-
InChIKeyIYOBLUXWIRAIDE-IDUWFGFVSA-N
MW353.60 g/mol
LogP4.28
Rot. Bonds3

About N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline

N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline (PubChem CID 9076539) has the molecular formula C14H10BrClN2O2 and a molecular weight of 353.60 g/mol. Its IUPAC name is N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline.

Molecular Properties

Compound NameN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline
PubChem CID9076539
Molecular FormulaC14H10BrClN2O2
Molecular Weight353.60 g/mol
Exact Mass351.96
IUPAC NameN-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline
SMILESClc1cccc(N/N=C\c2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C14H10BrClN2O2/c15-12-6-14-13(19-8-20-14)4-9(12)7-17-18-11-3-1-2-10(16)5-11/h1-7,18H,8H2/b17-7-
InChIKeyIYOBLUXWIRAIDE-IDUWFGFVSA-N
XLogP4.28
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
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

3-chloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]aniline
CID 154190515
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 1368198
(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)propanamide
CID 28839072
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-chlorobenzamide
CID 6034378
N-[(Z)-benzylideneamino]-3-chloroaniline
CID 6444517
2-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-N-phenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6172842
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine
CID 126100153
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 3818315
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine
CID 3706449
3-chloro-N-[(2-ethoxyphenyl)methylideneamino]aniline
CID 78597618
3-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449299
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline?
The IUPAC name of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline (CID 9076539) is N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline.
What is the SMILES notation for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline?
The canonical SMILES for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline is Clc1cccc(N/N=C\c2cc3c(cc2Br)OCO3)c1.
What is the InChIKey of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline?
The InChIKey is IYOBLUXWIRAIDE-IDUWFGFVSA-N. The full InChI is InChI=1S/C14H10BrClN2O2/c15-12-6-14-13(19-8-20-14)4-9(12)7-17-18-11-3-1-2-10(16)5-11/h1-7,18H,8H2/b17-7-.
What are the key properties of N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline?
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline has a molecular weight of 353.60 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-chloroaniline is sourced from PubChem (CID 9076539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).