2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile

C14H8ClN3 — CID 865887

IUPAC2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile
SMILESCc1ccc2cc(C=C(C#N)C#N)c(Cl)nc2c1
InChIInChI=1S/C14H8ClN3/c1-9-2-3-11-6-12(5-10(7-16)8-17)14(15)18-13(11)4-9/h2-6H,1H3
InChIKeyXPIFPPZUGUVUFL-UHFFFAOYSA-N
MW253.69 g/mol
LogP3.63
Rot. Bonds1

About 2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile

2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile (PubChem CID 865887) has the molecular formula C14H8ClN3 and a molecular weight of 253.69 g/mol. Its IUPAC name is 2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile
PubChem CID865887
Molecular FormulaC14H8ClN3
Molecular Weight253.69 g/mol
Exact Mass253.04
IUPAC Name2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile
SMILESCc1ccc2cc(C=C(C#N)C#N)c(Cl)nc2c1
InChIInChI=1S/C14H8ClN3/c1-9-2-3-11-6-12(5-10(7-16)8-17)14(15)18-13(11)4-9/h2-6H,1H3
InChIKeyXPIFPPZUGUVUFL-UHFFFAOYSA-N
XLogP3.63
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(2-chloro-7-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865889
(NZ)-N-[(2-chloro-7-methylquinolin-3-yl)methylidene]hydroxylamine
CID 51857757
3-(2-chloro-7-methylquinolin-3-yl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79341321
N-tert-butyl-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-amine
CID 79343842
ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865890
N-[(Z)-1-(2-chloro-7-methylquinolin-3-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 7640686
3-(2-chloro-7-methylquinolin-3-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840096
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
CID 57396404
(E)-3-(2-chloro-7-methylquinolin-3-yl)-1-(4-methylthiophen-2-yl)prop-2-en-1-one
CID 57401625
(E)-1-(2-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)prop-2-en-1-one
CID 10981939
3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 91941254
(E)-3-(2-chloroquinolin-3-yl)-2-cyanoprop-2-enethioamide
CID 779116

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile (CID 865887) is 2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile is Cc1ccc2cc(C=C(C#N)C#N)c(Cl)nc2c1.
What is the InChIKey of 2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile?
The InChIKey is XPIFPPZUGUVUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3/c1-9-2-3-11-6-12(5-10(7-16)8-17)14(15)18-13(11)4-9/h2-6H,1H3.
What are the key properties of 2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile?
2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile has a molecular weight of 253.69 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 865887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).