2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile

C18H17ClN2O2 — CID 1285509

IUPAC2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1ccc2nc(Cl)c(C=C(C#N)C(=O)C(C)(C)C)cc2c1
InChIInChI=1S/C18H17ClN2O2/c1-18(2,3)16(22)13(10-20)8-12-7-11-9-14(23-4)5-6-15(11)21-17(12)19/h5-9H,1-4H3
InChIKeyGMOXGMSMQKTFSG-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.42
Rot. Bonds3

About 2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile

2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 1285509) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID1285509
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCOc1ccc2nc(Cl)c(C=C(C#N)C(=O)C(C)(C)C)cc2c1
InChIInChI=1S/C18H17ClN2O2/c1-18(2,3)16(22)13(10-20)8-12-7-11-9-14(23-4)5-6-15(11)21-17(12)19/h5-9H,1-4H3
InChIKeyGMOXGMSMQKTFSG-UHFFFAOYSA-N
XLogP4.42
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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
ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865890
1-(2-chloro-6-methoxyquinolin-3-yl)-N-methylmethanimine;hydrate
CID 166706707
3-(2-chloro-6-methoxyquinolin-3-yl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 2840699
CID 71551368
CID 71551368
3-(2-chloro-6-methoxyquinolin-3-yl)prop-2-ene-1-thiol
CID 169456488
(E)-3-(2-chloro-6-methoxyquinolin-3-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 45257570
ethyl (E)-3-(2-chloro-7-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865889
N-[(Z)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]cyclopropanecarboxamide
CID 9234987
2-chloro-N-[(Z)-(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]benzamide
CID 9016382
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
CID 4099815

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 1285509) is 2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile is COc1ccc2nc(Cl)c(C=C(C#N)C(=O)C(C)(C)C)cc2c1.
What is the InChIKey of 2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is GMOXGMSMQKTFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c1-18(2,3)16(22)13(10-20)8-12-7-11-9-14(23-4)5-6-15(11)21-17(12)19/h5-9H,1-4H3.
What are the key properties of 2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile?
2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 328.80 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 1285509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).