2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile

C18H17ClN4O — CID 168544047

IUPAC2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile
SMILESCC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2NC=C(C#N)C#N)C1
InChIInChI=1S/C18H17ClN4O/c1-18(2)7-14(6-15(24)8-18)23-16-4-3-13(19)5-17(16)22-11-12(9-20)10-21/h3-6,11,22-23H,7-8H2,1-2H3
InChIKeyBFWJKZZBMUNNTJ-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.37
Rot. Bonds4

About 2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile

2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile (PubChem CID 168544047) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile
PubChem CID168544047
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile
SMILESCC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2NC=C(C#N)C#N)C1
InChIInChI=1S/C18H17ClN4O/c1-18(2)7-14(6-15(24)8-18)23-16-4-3-13(19)5-17(16)22-11-12(9-20)10-21/h3-6,11,22-23H,7-8H2,1-2H3
InChIKeyBFWJKZZBMUNNTJ-UHFFFAOYSA-N
XLogP4.37
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile (CID 168544047) is 2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile is CC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2NC=C(C#N)C#N)C1.
What is the InChIKey of 2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile?
The InChIKey is BFWJKZZBMUNNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-18(2)7-14(6-15(24)8-18)23-16-4-3-13(19)5-17(16)22-11-12(9-20)10-21/h3-6,11,22-23H,7-8H2,1-2H3.
What are the key properties of 2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile?
2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile has a molecular weight of 340.81 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).