2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile

C16H13BrClN3O2 — CID 19579336

IUPAC2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=N/Nc2ccc(Cl)cc2)cc(Br)c1OCC#N
InChIInChI=1S/C16H13BrClN3O2/c1-22-15-9-11(8-14(17)16(15)23-7-6-19)10-20-21-13-4-2-12(18)3-5-13/h2-5,8-10,21H,7H2,1H3/b20-10+
InChIKeyKFIXETKCTDUFAG-KEBDBYFISA-N
MW394.66 g/mol
LogP4.46
Rot. Bonds6

About 2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile

2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile (PubChem CID 19579336) has the molecular formula C16H13BrClN3O2 and a molecular weight of 394.66 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile
PubChem CID19579336
Molecular FormulaC16H13BrClN3O2
Molecular Weight394.66 g/mol
Exact Mass392.99
IUPAC Name2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=N/Nc2ccc(Cl)cc2)cc(Br)c1OCC#N
InChIInChI=1S/C16H13BrClN3O2/c1-22-15-9-11(8-14(17)16(15)23-7-6-19)10-20-21-13-4-2-12(18)3-5-13/h2-5,8-10,21H,7H2,1H3/b20-10+
InChIKeyKFIXETKCTDUFAG-KEBDBYFISA-N
XLogP4.46
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.66
LogP ≤ 54.46
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

N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline
CID 110506158
N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline
CID 7971829
4-chloro-N-[(E)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]aniline
CID 110506062
4-[2-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 171987175
methyl 2-[2-bromo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383445
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110508918
2-[2-methoxy-4-[(Z)-(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 6054346
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 1321073
4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9013303
2-[2-bromo-4-[[[4-(furan-2-ylmethylamino)-6-(4-methoxyanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 3771868
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 124605350
2-[4-[(Z)-[(4-fluorophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 9076523

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile (CID 19579336) is 2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile is COc1cc(/C=N/Nc2ccc(Cl)cc2)cc(Br)c1OCC#N.
What is the InChIKey of 2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile?
The InChIKey is KFIXETKCTDUFAG-KEBDBYFISA-N. The full InChI is InChI=1S/C16H13BrClN3O2/c1-22-15-9-11(8-14(17)16(15)23-7-6-19)10-20-21-13-4-2-12(18)3-5-13/h2-5,8-10,21H,7H2,1H3/b20-10+.
What are the key properties of 2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile?
2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile has a molecular weight of 394.66 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 19579336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).