2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile

C18H14ClN3O2 — CID 69368661

IUPAC2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile
SMILESCOc1cc2nncc(C(C#N)c3ccc(Cl)cc3)c2cc1OC
InChIInChI=1S/C18H14ClN3O2/c1-23-17-7-13-15(10-21-22-16(13)8-18(17)24-2)14(9-20)11-3-5-12(19)6-4-11/h3-8,10,14H,1-2H3
InChIKeyWOEAUZNQSRAKPQ-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.96
Rot. Bonds4

About 2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile

2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile (PubChem CID 69368661) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile
PubChem CID69368661
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile
SMILESCOc1cc2nncc(C(C#N)c3ccc(Cl)cc3)c2cc1OC
InChIInChI=1S/C18H14ClN3O2/c1-23-17-7-13-15(10-21-22-16(13)8-18(17)24-2)14(9-20)11-3-5-12(19)6-4-11/h3-8,10,14H,1-2H3
InChIKeyWOEAUZNQSRAKPQ-UHFFFAOYSA-N
XLogP3.96
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_misc_A(1)', 'substructure': 'N/A'}

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Related Compounds

2-cinnolin-4-yl-2-(2,4-dichlorophenyl)acetonitrile
CID 5156996
6,7-dimethoxy-4-methylcinnoline;propane
CID 163274775
(2S)-2-(4-amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
CID 736102
N-(2-chlorophenyl)-6,7-dimethoxycinnolin-4-amine
CID 69368648
2-(4-methoxynaphthalen-1-yl)-2-phenylacetonitrile
CID 16736122
(4-chlorophenyl)-(2,4,5-trimethoxyphenyl)methanol
CID 61101584
9,10-bis(4-chlorophenyl)-2,3,6,7-tetramethoxyanthracene
CID 56602037
ethane;methyl 4-[cyano-(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxylate
CID 155598163
(2S)-2-(4-chlorophenyl)-2-(4-fluorophenyl)acetonitrile
CID 129390473
2-(4-tert-butyl-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
CID 153315431
5-(6,7-dimethoxycinnolin-4-yl)pyridin-2-amine
CID 57395734
2-(5-hydroxy-3-pyridinyl)-2-(2-methoxyphenyl)acetonitrile
CID 15369624

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile (CID 69368661) is 2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile is COc1cc2nncc(C(C#N)c3ccc(Cl)cc3)c2cc1OC.
What is the InChIKey of 2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile?
The InChIKey is WOEAUZNQSRAKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-23-17-7-13-15(10-21-22-16(13)8-18(17)24-2)14(9-20)11-3-5-12(19)6-4-11/h3-8,10,14H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile?
2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile has a molecular weight of 339.78 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(6,7-dimethoxycinnolin-4-yl)acetonitrile is sourced from PubChem (CID 69368661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).