aniline;benzene;benzene-1,4-diol

C18H19NO2 — CID 175585204

IUPACaniline;benzene;benzene-1,4-diol
SMILESNc1ccccc1.Oc1ccc(O)cc1.c1ccccc1
InChIInChI=1S/C6H7N.C6H6O2.C6H6/c7-6-4-2-1-3-5-6;7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1/h1-5H,7H2;1-4,7-8H;1-6H
InChIKeyOFQKIFHXPJPYFO-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.05
Rot. Bonds

About aniline;benzene;benzene-1,4-diol

aniline;benzene;benzene-1,4-diol (PubChem CID 175585204) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is aniline;benzene;benzene-1,4-diol.

Molecular Properties

Compound Nameaniline;benzene;benzene-1,4-diol
PubChem CID175585204
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Nameaniline;benzene;benzene-1,4-diol
SMILESNc1ccccc1.Oc1ccc(O)cc1.c1ccccc1
InChIInChI=1S/C6H7N.C6H6O2.C6H6/c7-6-4-2-1-3-5-6;7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1/h1-5H,7H2;1-4,7-8H;1-6H
InChIKeyOFQKIFHXPJPYFO-UHFFFAOYSA-N
XLogP4.05
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 134248638
4-(4-aminophenyl)aniline;phenol
CID 159428015
aniline;methanol
CID 140536335
aniline;mercury(2+)
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aniline;azane
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Frequently Asked Questions

What is the IUPAC name of aniline;benzene;benzene-1,4-diol?
The IUPAC name of aniline;benzene;benzene-1,4-diol (CID 175585204) is aniline;benzene;benzene-1,4-diol.
What is the SMILES notation for aniline;benzene;benzene-1,4-diol?
The canonical SMILES for aniline;benzene;benzene-1,4-diol is Nc1ccccc1.Oc1ccc(O)cc1.c1ccccc1.
What is the InChIKey of aniline;benzene;benzene-1,4-diol?
The InChIKey is OFQKIFHXPJPYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C6H6O2.C6H6/c7-6-4-2-1-3-5-6;7-5-1-2-6(8)4-3-5;1-2-4-6-5-3-1/h1-5H,7H2;1-4,7-8H;1-6H.
What are the key properties of aniline;benzene;benzene-1,4-diol?
aniline;benzene;benzene-1,4-diol has a molecular weight of 281.36 g/mol, XLogP of 4.05, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;benzene;benzene-1,4-diol is sourced from PubChem (CID 175585204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).