2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile

C15H11Br2N3O — CID 51427306

IUPAC2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Br)cc1/C=N\Nc1ccc(Br)cc1
InChIInChI=1S/C15H11Br2N3O/c16-12-1-4-14(5-2-12)20-19-10-11-9-13(17)3-6-15(11)21-8-7-18/h1-6,9-10,20H,8H2/b19-10-
InChIKeyMDNKKNOMNVDEHP-GRSHGNNSSA-N
MW409.08 g/mol
LogP4.56
Rot. Bonds5

About 2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile

2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile (PubChem CID 51427306) has the molecular formula C15H11Br2N3O and a molecular weight of 409.08 g/mol. Its IUPAC name is 2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile
PubChem CID51427306
Molecular FormulaC15H11Br2N3O
Molecular Weight409.08 g/mol
Exact Mass406.93
IUPAC Name2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(Br)cc1/C=N\Nc1ccc(Br)cc1
InChIInChI=1S/C15H11Br2N3O/c16-12-1-4-14(5-2-12)20-19-10-11-9-13(17)3-6-15(11)21-8-7-18/h1-6,9-10,20H,8H2/b19-10-
InChIKeyMDNKKNOMNVDEHP-GRSHGNNSSA-N
XLogP4.56
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.08
LogP ≤ 54.56
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

2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 169382164
2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 168576917
2-(4-bromo-2-formylphenoxy)acetonitrile
CID 3679753
5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022755
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169383060
N-[(Z)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 126039162
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110504942
2-[2-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 6054346
2-(4-bromo-2-fluorophenoxy)acetonitrile
CID 43084322
N-[(Z)-[5-bromo-2-[2-[2-(3-methylphenoxy)ethoxy]ethoxy]phenyl]methylideneamino]-4-nitroaniline
CID 6087109
[[5-bromo-2-(5-cyanopentoxy)phenyl]methylideneamino]thiourea
CID 168535628
6-[2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-bromophenoxy]hexanenitrile
CID 168627423

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile (CID 51427306) is 2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile is N#CCOc1ccc(Br)cc1/C=N\Nc1ccc(Br)cc1.
What is the InChIKey of 2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile?
The InChIKey is MDNKKNOMNVDEHP-GRSHGNNSSA-N. The full InChI is InChI=1S/C15H11Br2N3O/c16-12-1-4-14(5-2-12)20-19-10-11-9-13(17)3-6-15(11)21-8-7-18/h1-6,9-10,20H,8H2/b19-10-.
What are the key properties of 2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile?
2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile has a molecular weight of 409.08 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 51427306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).