4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile

C18H11NO3 — CID 11022571

IUPAC4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)c2cc(O)c3ccccc3c2O)cc1
InChIInChI=1S/C18H11NO3/c19-10-11-5-7-12(8-6-11)17(21)15-9-16(20)13-3-1-2-4-14(13)18(15)22/h1-9,20,22H
InChIKeyAJDRANMLFKHZKS-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.35
Rot. Bonds2

About 4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile

4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile (PubChem CID 11022571) has the molecular formula C18H11NO3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile
PubChem CID11022571
Molecular FormulaC18H11NO3
Molecular Weight289.29 g/mol
Exact Mass289.07
IUPAC Name4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)c2cc(O)c3ccccc3c2O)cc1
InChIInChI=1S/C18H11NO3/c19-10-11-5-7-12(8-6-11)17(21)15-9-16(20)13-3-1-2-4-14(13)18(15)22/h1-9,20,22H
InChIKeyAJDRANMLFKHZKS-UHFFFAOYSA-N
XLogP3.35
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,4-dihydroxynaphthalen-2-yl)-phenylmethanone
CID 11277063
(4-cyanophenyl)methyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 5132964
4-(3-hydroxynaphthalene-2-carbonyl)benzonitrile
CID 10912682
4-benzoyl-1-hydroxynaphthalene-2-carboxylic acid
CID 154089670
4-(2-oxochromene-3-carbonyl)benzonitrile
CID 12777069
3-benzoyl-4-bromobenzonitrile
CID 91883965
3-benzoyl-4-fluorobenzonitrile
CID 83393087
4-(2-methyl-1H-indole-3-carbonyl)benzonitrile
CID 10422724
2-(2-benzoyl-4-cyanophenyl)acetic acid
CID 91883970
propan-2-yl 2-(4-cyanobenzoyl)-4-hydroxy-5-methoxybenzoate
CID 58345521
2-hydroxyethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 156840191
5-(2-fluorobenzoyl)-2,3-dihydroxybenzonitrile
CID 3079411

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile?
The IUPAC name of 4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile (CID 11022571) is 4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile.
What is the SMILES notation for 4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile?
The canonical SMILES for 4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile is N#Cc1ccc(C(=O)c2cc(O)c3ccccc3c2O)cc1.
What is the InChIKey of 4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile?
The InChIKey is AJDRANMLFKHZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11NO3/c19-10-11-5-7-12(8-6-11)17(21)15-9-16(20)13-3-1-2-4-14(13)18(15)22/h1-9,20,22H.
What are the key properties of 4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile?
4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile has a molecular weight of 289.29 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dihydroxynaphthalene-2-carbonyl)benzonitrile is sourced from PubChem (CID 11022571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).