5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile

C18H13BrN4O2 — CID 4067821

IUPAC5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(Br)cc1C=NNc1oc(-c2ccccc2)nc1C#N
InChIInChI=1S/C18H13BrN4O2/c1-24-16-8-7-14(19)9-13(16)11-21-23-18-15(10-20)22-17(25-18)12-5-3-2-4-6-12/h2-9,11,23H,1H3
InChIKeyUQQCPJWOIMOENJ-UHFFFAOYSA-N
MW397.23 g/mol
LogP4.43
Rot. Bonds5

About 5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile

5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile (PubChem CID 4067821) has the molecular formula C18H13BrN4O2 and a molecular weight of 397.23 g/mol. Its IUPAC name is 5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile
PubChem CID4067821
Molecular FormulaC18H13BrN4O2
Molecular Weight397.23 g/mol
Exact Mass396.02
IUPAC Name5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(Br)cc1C=NNc1oc(-c2ccccc2)nc1C#N
InChIInChI=1S/C18H13BrN4O2/c1-24-16-8-7-14(19)9-13(16)11-21-23-18-15(10-20)22-17(25-18)12-5-3-2-4-6-12/h2-9,11,23H,1H3
InChIKeyUQQCPJWOIMOENJ-UHFFFAOYSA-N
XLogP4.43
TPSA83.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-bromo-2-methoxyphenyl)methylideneamino]-5,6-diphenyl-1,2,4-triazin-3-amine
CID 6789971
5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34317581
5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6130106
2-tert-butyl-5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 170983631
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-phenylbenzamide
CID 5066879
N-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110504942
5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
CID 4700410
N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine
CID 110531466
2-[4-bromo-2-[[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 168576917
2-[4-bromo-2-[(phenylhydrazinylidene)methyl]phenoxy]acetonitrile
CID 169382164
5-[(2Z)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 34924747
2-[2-[[5-bromo-2-(4-cyanobutoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572678

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile (CID 4067821) is 5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile is COc1ccc(Br)cc1C=NNc1oc(-c2ccccc2)nc1C#N.
What is the InChIKey of 5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile?
The InChIKey is UQQCPJWOIMOENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O2/c1-24-16-8-7-14(19)9-13(16)11-21-23-18-15(10-20)22-17(25-18)12-5-3-2-4-6-12/h2-9,11,23H,1H3.
What are the key properties of 5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile?
5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile has a molecular weight of 397.23 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-2-phenyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4067821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).