4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol

C16H12ClN3O3 — CID 135676232

IUPAC4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c(O)c1O
InChIInChI=1S/C16H12ClN3O3/c17-10-2-3-11-12(5-6-18-13(11)7-10)20-19-8-9-1-4-14(21)16(23)15(9)22/h1-8,21-23H,(H,18,20)/b19-8+
InChIKeyKXRREBPUFAMIRF-UFWORHAWSA-N
MW329.74 g/mol
LogP3.45
Rot. Bonds3

About 4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol

4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol (PubChem CID 135676232) has the molecular formula C16H12ClN3O3 and a molecular weight of 329.74 g/mol. Its IUPAC name is 4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol
PubChem CID135676232
Molecular FormulaC16H12ClN3O3
Molecular Weight329.74 g/mol
Exact Mass329.06
IUPAC Name4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c(O)c1O
InChIInChI=1S/C16H12ClN3O3/c17-10-2-3-11-12(5-6-18-13(11)7-10)20-19-8-9-1-4-14(21)16(23)15(9)22/h1-8,21-23H,(H,18,20)/b19-8+
InChIKeyKXRREBPUFAMIRF-UFWORHAWSA-N
XLogP3.45
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-N-[(7-chloroquinolin-4-yl)amino]-C-ethylcarbonimidoyl]phenol
CID 135676152
[(E)-[(3-{[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl}-2,4-dihydroxyphenyl)methylidene]amino]urea
CID 135783347
1-{2-[(7-chloroquinolin-4-yl)amino]ethyl}-3-[(E)-({3-[(diethylamino)methyl]-2,4-dihydroxyphenyl}methylidene)amino]urea
CID 135783348
5-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-2-(pyrrolidin-1-ylmethyl)phenol
CID 24805645
4-[(2-Methyl-quinolin-4-yl)-hydrazonomethyl]-benzene-1,3-diol
CID 135468585
4-{(E)-[2-(7-chloroquinolin-4-yl)hydrazinylidene]methyl}-2-methoxyphenol
CID 135515651
[(E)-[(3-{[4-(7-chloroquinolin-4-yl)piperazin-1-yl]methyl}-2,4-dihydroxyphenyl)methylidene]amino]thiourea
CID 135783346
3-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]phenol
CID 9612636
3-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]-4-methoxyphenol
CID 44532559
4-[2-[(7-Chloroquinolin-4-yl)amino]ethyl]benzene-1,2-diol
CID 56840762
4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 135550265
4-[(E)-[(7-chloro-4-quinolyl)hydrazono]methyl]phenol
CID 135620374

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol (CID 135676232) is 4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol is Oc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c(O)c1O.
What is the InChIKey of 4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol?
The InChIKey is KXRREBPUFAMIRF-UFWORHAWSA-N. The full InChI is InChI=1S/C16H12ClN3O3/c17-10-2-3-11-12(5-6-18-13(11)7-10)20-19-8-9-1-4-14(21)16(23)15(9)22/h1-8,21-23H,(H,18,20)/b19-8+.
What are the key properties of 4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol?
4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol has a molecular weight of 329.74 g/mol, XLogP of 3.45, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(7-chloroquinolin-4-yl)hydrazinylidene]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 135676232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).