5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile

C14H14N4O4 — CID 45031273

IUPAC5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1cc(/C=N/Nc2ocnc2C#N)cc(OC)c1OC
InChIInChI=1S/C14H14N4O4/c1-19-11-4-9(5-12(20-2)13(11)21-3)7-17-18-14-10(6-15)16-8-22-14/h4-5,7-8,18H,1-3H3/b17-7+
InChIKeyBPZFRHVIUQRTTD-REZTVBANSA-N
MW302.29 g/mol
LogP2.02
Rot. Bonds6

About 5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile

5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (PubChem CID 45031273) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
PubChem CID45031273
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1cc(/C=N/Nc2ocnc2C#N)cc(OC)c1OC
InChIInChI=1S/C14H14N4O4/c1-19-11-4-9(5-12(20-2)13(11)21-3)7-17-18-14-10(6-15)16-8-22-14/h4-5,7-8,18H,1-3H3/b17-7+
InChIKeyBPZFRHVIUQRTTD-REZTVBANSA-N
XLogP2.02
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-imidazol-2-amine
CID 59899220
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854
5-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 136822668
5-[(2E)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 135585593
5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6130106
4-methyl-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 6258839
5-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 18229276
5-(prop-2-enylamino)-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 4750638
4-(4-methoxyphenyl)-1-methyl-6-oxo-2-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
CID 10813400
N'-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]methanimidamide
CID 22302286
5-[(2E)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-2-prop-1-en-2-yl-1,3-oxazole-4-carbonitrile
CID 45142615
2-fluoro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]aniline
CID 164513023

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (CID 45031273) is 5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is COc1cc(/C=N/Nc2ocnc2C#N)cc(OC)c1OC.
What is the InChIKey of 5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is BPZFRHVIUQRTTD-REZTVBANSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-19-11-4-9(5-12(20-2)13(11)21-3)7-17-18-14-10(6-15)16-8-22-14/h4-5,7-8,18H,1-3H3/b17-7+.
What are the key properties of 5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?
5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 302.29 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 45031273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).