4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile

C17H14N2O2 — CID 72547802

IUPAC4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile
SMILESCCCc1ccc(-c2c(C#N)cc(O)c(O)c2C#N)cc1
InChIInChI=1S/C17H14N2O2/c1-2-3-11-4-6-12(7-5-11)16-13(9-18)8-15(20)17(21)14(16)10-19/h4-8,20-21H,2-3H2,1H3
InChIKeySWNSRZVRUTWKEZ-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.46
Rot. Bonds3

About 4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile

4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile (PubChem CID 72547802) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile
PubChem CID72547802
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile
SMILESCCCc1ccc(-c2c(C#N)cc(O)c(O)c2C#N)cc1
InChIInChI=1S/C17H14N2O2/c1-2-3-11-4-6-12(7-5-11)16-13(9-18)8-15(20)17(21)14(16)10-19/h4-8,20-21H,2-3H2,1H3
InChIKeySWNSRZVRUTWKEZ-UHFFFAOYSA-N
XLogP3.46
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,6-dicyano-3,4-dihydroxyphenyl)phenyl]acetic acid
CID 90015431
4,5-dihydroxy-2-(3,4,5-trifluorophenyl)benzene-1,3-dicarbonitrile
CID 90015593
2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 72548276
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020
4,5-dihydroxy-2-[4-(morpholine-4-carbonyl)phenyl]benzene-1,3-dicarbonitrile
CID 72548275
6-(4-propylphenyl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 63897912
5-decyl-2-hydroxybenzonitrile
CID 21246706
2,5-dipropylbenzonitrile
CID 21491971
(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
2-benzyl-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 72550789
2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile
CID 131743315

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile (CID 72547802) is 4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile is CCCc1ccc(-c2c(C#N)cc(O)c(O)c2C#N)cc1.
What is the InChIKey of 4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile?
The InChIKey is SWNSRZVRUTWKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-2-3-11-4-6-12(7-5-11)16-13(9-18)8-15(20)17(21)14(16)10-19/h4-8,20-21H,2-3H2,1H3.
What are the key properties of 4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile?
4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile has a molecular weight of 278.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-(4-propylphenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 72547802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).