4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol

C18H14ClN7O3 — CID 135536213

IUPAC4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/Nc2nc3nonc3nc2Nc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C18H14ClN7O3/c1-28-14-8-10(2-7-13(14)27)9-20-24-16-15(21-12-5-3-11(19)4-6-12)22-17-18(23-16)26-29-25-17/h2-9,27H,1H3,(H,21,22,25)(H,23,24,26)/b20-9+
InChIKeyRJMNZLSYAPNFGJ-AWQFTUOYSA-N
MW411.81 g/mol
LogP3.57
Rot. Bonds6

About 4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol

4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol (PubChem CID 135536213) has the molecular formula C18H14ClN7O3 and a molecular weight of 411.81 g/mol. Its IUPAC name is 4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol
PubChem CID135536213
Molecular FormulaC18H14ClN7O3
Molecular Weight411.81 g/mol
Exact Mass411.08
IUPAC Name4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol
SMILESCOc1cc(/C=N/Nc2nc3nonc3nc2Nc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C18H14ClN7O3/c1-28-14-8-10(2-7-13(14)27)9-20-24-16-15(21-12-5-3-11(19)4-6-12)22-17-18(23-16)26-29-25-17/h2-9,27H,1H3,(H,21,22,25)(H,23,24,26)/b20-9+
InChIKeyRJMNZLSYAPNFGJ-AWQFTUOYSA-N
XLogP3.57
TPSA130.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[[6-(3-bromoanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]benzene-1,2-diol
CID 136878208
4-[(E)-[[2-(4-chlorophenyl)quinazolin-4-yl]hydrazinylidene]methyl]-2-methoxyphenol
CID 135549541
4-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135489944
4-[[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 2861744
2-methoxy-4-[(Z)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 136853833
6-N-(4-chlorophenyl)-5-N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 3098966
4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 135675775
4-[(Z)-[[5-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-6-yl]hydrazinylidene]methyl]phenol
CID 135958634
1-(4-chlorophenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 682276
5-N-[(E)-(4-bromophenyl)methylideneamino]-6-N-(2-methoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 6871945
2-methoxy-4-[(E)-[(3-methylquinoxalin-2-yl)hydrazinylidene]methyl]phenol
CID 135411435
2-methoxy-4-[(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 3709889

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol (CID 135536213) is 4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol is COc1cc(/C=N/Nc2nc3nonc3nc2Nc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol?
The InChIKey is RJMNZLSYAPNFGJ-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H14ClN7O3/c1-28-14-8-10(2-7-13(14)27)9-20-24-16-15(21-12-5-3-11(19)4-6-12)22-17-18(23-16)26-29-25-17/h2-9,27H,1H3,(H,21,22,25)(H,23,24,26)/b20-9+.
What are the key properties of 4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol?
4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol has a molecular weight of 411.81 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[6-(4-chloroanilino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]hydrazinylidene]methyl]-2-methoxyphenol is sourced from PubChem (CID 135536213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).