isocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol

C13H18N2O4 — CID 155209022

IUPACisocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol
SMILESCCC(C)(C)c1cc(O)ccc1O.N=C=O.N=C=O
InChIInChI=1S/C11H16O2.2CHNO/c1-4-11(2,3)9-7-8(12)5-6-10(9)13;2*2-1-3/h5-7,12-13H,4H2,1-3H3;2*2H
InChIKeyALAOEQFAJRQUIK-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.59
Rot. Bonds2

About isocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol

isocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol (PubChem CID 155209022) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is isocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol.

Molecular Properties

Compound Nameisocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol
PubChem CID155209022
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameisocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol
SMILESCCC(C)(C)c1cc(O)ccc1O.N=C=O.N=C=O
InChIInChI=1S/C11H16O2.2CHNO/c1-4-11(2,3)9-7-8(12)5-6-10(9)13;2*2-1-3/h5-7,12-13H,4H2,1-3H3;2*2H
InChIKeyALAOEQFAJRQUIK-UHFFFAOYSA-N
XLogP2.59
TPSA122.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methane;2-(2-methylbutan-2-yl)benzene-1,4-diol;tungsten
CID 159220306
2-tert-butylbenzene-1,4-diol;ethanol
CID 158505394
4-methoxy-2-(2-methylbutan-2-yl)phenol
CID 11557455
2,4-bis(2-methylbutan-2-yl)phenol;4-butylphenol
CID 160837498
2-[(2S)-2-amino-1-hydroxypropan-2-yl]benzene-1,4-diol
CID 130682329
2-(2-methyl-5-methylsulfanylpentan-2-yl)benzene-1,4-diol
CID 59639111
4,5-dimethyl-2-(2-methylbutan-2-yl)phenol
CID 130033349
2-tert-butylbenzene-1,4-diol;ethyl acetate
CID 160880544
2-(2-methylbutan-2-yl)-4-nonylphenol
CID 139606496
3-hydroxy-4-(2-methylbutan-2-yl)benzonitrile
CID 154951803
3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 139838830
N-[2-(2,5-dihydroxyphenyl)-2-methylpropyl]benzamide
CID 123398730

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol?
The IUPAC name of isocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol (CID 155209022) is isocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol.
What is the SMILES notation for isocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol?
The canonical SMILES for isocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol is CCC(C)(C)c1cc(O)ccc1O.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol?
The InChIKey is ALAOEQFAJRQUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.2CHNO/c1-4-11(2,3)9-7-8(12)5-6-10(9)13;2*2-1-3/h5-7,12-13H,4H2,1-3H3;2*2H.
What are the key properties of isocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol?
isocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol has a molecular weight of 266.30 g/mol, XLogP of 2.59, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;2-(2-methylbutan-2-yl)benzene-1,4-diol is sourced from PubChem (CID 155209022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).