4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol

C11H14N2O2 — CID 162368577

IUPAC4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol
SMILESCC(C)=N/N=C(\C)c1ccc(O)cc1O
InChIInChI=1S/C11H14N2O2/c1-7(2)12-13-8(3)10-5-4-9(14)6-11(10)15/h4-6,14-15H,1-3H3/b13-8+
InChIKeyJKOZKQTUSLUMJY-MDWZMJQESA-N
MW206.24 g/mol
LogP2.30
Rot. Bonds2

About 4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol

4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol (PubChem CID 162368577) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol
PubChem CID162368577
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol
SMILESCC(C)=N/N=C(\C)c1ccc(O)cc1O
InChIInChI=1S/C11H14N2O2/c1-7(2)12-13-8(3)10-5-4-9(14)6-11(10)15/h4-6,14-15H,1-3H3/b13-8+
InChIKeyJKOZKQTUSLUMJY-MDWZMJQESA-N
XLogP2.30
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Hexylresorcinol
CID 3610
4-Butylresorcinol
CID 205912
4-Ethylresorcinol
CID 17927
1,3-Benzenediol, 4-methyl-
CID 10333
(1E)-1-(2,4-Dihydroxyphenyl)ethanone oxime
CID 135399628
1,3-Benzenediol, propyl-
CID 262060
2,4-Dihydroxybenzaldehyde oxime
CID 135408746
4-Dodecylresorcinol
CID 90458
2-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]guanidine
CID 135412665
Pentylresorcinol
CID 68287
2-{(1Z)-1-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]ethyl}phenol
CID 135635666
[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]thiourea
CID 136152905

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol (CID 162368577) is 4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol is CC(C)=N/N=C(\C)c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol?
The InChIKey is JKOZKQTUSLUMJY-MDWZMJQESA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7(2)12-13-8(3)10-5-4-9(14)6-11(10)15/h4-6,14-15H,1-3H3/b13-8+.
What are the key properties of 4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol?
4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol has a molecular weight of 206.24 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-methyl-N-(propan-2-ylideneamino)carbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 162368577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).