4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile

C18H17NO — CID 4099815

IUPAC4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=Cc1ccc2ccccc2c1
InChIInChI=1S/C18H17NO/c1-18(2,3)17(20)16(12-19)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-11H,1-3H3
InChIKeyHLRMXBGWZWJHCR-UHFFFAOYSA-N
MW263.34 g/mol
LogP4.36
Rot. Bonds2

About 4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile

4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile (PubChem CID 4099815) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
PubChem CID4099815
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=Cc1ccc2ccccc2c1
InChIInChI=1S/C18H17NO/c1-18(2,3)17(20)16(12-19)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-11H,1-3H3
InChIKeyHLRMXBGWZWJHCR-UHFFFAOYSA-N
XLogP4.36
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 5221453
(2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 90643272
naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 91024551
4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile
CID 4987027
(2E)-2-[(4-chloro-3-nitrophenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6042728
(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-naphthalen-2-ylprop-2-enenitrile
CID 7912469
2-[[4-[16-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-methoxyphenoxy]hexadecoxy]-3-methoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830873
2-chloro-N-[3-[(E)-2-cyano-4,4-dimethyl-3-oxopent-1-enyl]phenyl]benzamide
CID 7911600
2-[[4-[10-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-ethoxyphenoxy]decoxy]-3-ethoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830877

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile?
The IUPAC name of 4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile (CID 4099815) is 4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile.
What is the SMILES notation for 4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile?
The canonical SMILES for 4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)=Cc1ccc2ccccc2c1.
What is the InChIKey of 4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile?
The InChIKey is HLRMXBGWZWJHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c1-18(2,3)17(20)16(12-19)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-11H,1-3H3.
What are the key properties of 4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile?
4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile has a molecular weight of 263.34 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile is sourced from PubChem (CID 4099815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).